{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T12:58:58Z","timestamp":1790859538145,"version":"4.1.0"},"reference-count":68,"publisher":"American Chemical Society (ACS)","issue":"39","license":[{"start":{"date-parts":[[2026,9,16]],"date-time":"2026-09-16T00:00:00Z","timestamp":1789516800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["CHE-2245738"],"award-info":[{"award-number":["CHE-2245738"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["CHE-2430408"],"award-info":[{"award-number":["CHE-2430408"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000997","name":"Arnold and Mabel Beckman Foundation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000997","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Schmidt Family Futures"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The rotational spectra of furan and numerous isotopologues were recorded and analyzed between 6 and 750 GHz. High-temperature, high-pressure, base-catalyzed H\/D exchange was employed to create a mixture of all possible furan-dx isotopologues, allowing for the measurement and analysis of the rotational spectra of 44 furan isotopologues. The experimental rotational constants of these isotopologues, combined with CCSD(T)\/cc-pCVTZ corrections for the effects of vibration\u2013rotation interaction and the electron-mass distribution, were used to determine a semi-experimental equilibrium (reSE) structure of furan. The large number of isotopologues used, including 35 isotopologues observed for the first time, allowed for the determination of the reSE structure to a high level of accuracy and precision (\u22640.0003 \u00c5 uncertainties in bond distances and \u22640.02\u00b0 in bond angles). The current study additionally corrects for differences in principal axis rotation between the structure at which the vibration\u2013rotation interaction constants were evaluated (CCSD(T)\/cc-pCVTZ) and the reSE structure. The difference in rotation between these two structures had been previously reported, but not addressed. The \u201cbest theoretical estimate\u201d (BTE) for the structure of furan was determined using a CCSD(T)\/cc-pCV5Z geometry, with additional corrections addressing finite basis set, higher-level electron correlation, and relativistic effects, as well as the diagonal Born\u2013Oppenheimer correction. The BTE structure of furan is compared to the reSE structure of furan, which is also compared to the previously determined reSE structure of its sulfur-containing analogue, thiophene.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c04036","type":"journal-article","created":{"date-parts":[[2026,9,16]],"date-time":"2026-09-16T20:02:03Z","timestamp":1789588923000},"page":"7783-7800","source":"Crossref","is-referenced-by-count":0,"title":["Structure of Furan\nfrom 44 Isotopologues\u2500Resolving\nDifferences in the Theoretical (\n                    <i>r<\/i>\n                    <i>e<\/i>\n                    ) and Semi-Experimental Equilibrium (\n                    <i>re<\/i>\n                    SE) Structures"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-3263-694X","authenticated-orcid":true,"given":"Kolton T.","family":"Mehalko","sequence":"first","affiliation":[{"name":"University of Wisconsin-Madison , , 1101 University Avenue , , ,","place":["Madison, Wisconsin, United States, 53706"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9385-8078","authenticated-orcid":true,"given":"Brian J.","family":"Esselman","sequence":"additional","affiliation":[{"name":"University of Wisconsin-Madison , , 1101 University Avenue , , ,","place":["Madison, Wisconsin, United States, 53706"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9781-3179","authenticated-orcid":true,"given":"Peter R.","family":"Franke","sequence":"additional","affiliation":[{"name":"University of Florida , , , ,","place":["Gainesville, Florida, United States, 32611"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-1171-278X","authenticated-orcid":true,"given":"Martin S.","family":"Holdren","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology , , 77 Massachusetts Avenue , , ,","place":["Cambridge, Massachusetts, United States, 02139"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0332-2641","authenticated-orcid":true,"given":"Gabi","family":"Wenzel","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology , , 77 Massachusetts Avenue , , ,","place":["Cambridge, Massachusetts, United States, 02139"]},{"name":"Center for Astrophysics | Harvard & Smithsonian , 60 Garden Street , , ,","place":["Cambridge, Massachusetts, United States, 02138"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-1773-8460","authenticated-orcid":true,"given":"D. Archie","family":"Stewart","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology , , 77 Massachusetts Avenue , , ,","place":["Cambridge, Massachusetts, United States, 02139"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zachary P.","family":"Burke","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology , , 77 Massachusetts Avenue , , ,","place":["Cambridge, Massachusetts, United States, 02139"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1254-4817","authenticated-orcid":true,"given":"Brett A.","family":"McGuire","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology , , 77 Massachusetts Avenue , , ,","place":["Cambridge, Massachusetts, United States, 02139"]},{"name":"National Radio Astronomy Observatory , 520 Edgemont Road , , ,","place":["Charlottesville, Virginia, United States, 22903"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0865-4693","authenticated-orcid":true,"given":"R. Claude","family":"Woods","sequence":"additional","affiliation":[{"name":"University of Wisconsin-Madison , , 1101 University Avenue , , ,","place":["Madison, Wisconsin, United States, 53706"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1377-5107","authenticated-orcid":true,"given":"Robert J.","family":"McMahon","sequence":"additional","affiliation":[{"name":"University of Wisconsin-Madison , , 1101 University Avenue , , ,","place":["Madison, Wisconsin, United States, 53706"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,16]]},"reference":[{"key":"2026100108072919700_cit1","doi-asserted-by":"publisher","first-page":"74","DOI":"10.1007\/BF01342264","article-title":"U\u0308ber\ndie Eigenwerte des asymmetrischen Kreisels [On the Eigenvalues of\nthe Asymmetric Top]","volume":"78","author":"Ray","year":"1932","journal-title":"Z. Phys."},{"key":"2026100108072919700_cit2","doi-asserted-by":"publisher","first-page":"1609","DOI":"10.1063\/1.1748135","article-title":"The Microwave\nSpectrum of Furan","volume":"19","author":"Sirvetz","year":"1951","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit3","doi-asserted-by":"publisher","first-page":"131","DOI":"10.1063\/1.1679780","article-title":"Hyperfine\nstructure of furan","volume":"59","author":"Tomasevich","year":"1973","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit4","doi-asserted-by":"publisher","first-page":"1622","DOI":"10.1039\/JR9530001622","article-title":"326. The dipole\nmoments of furan and thiophen measured in the dissolved and in the\ngaseous state","volume":"0","author":"Harris","year":"1953","journal-title":"J. Chem. Soc."},{"key":"2026100108072919700_cit5","doi-asserted-by":"publisher","first-page":"200","DOI":"10.1016\/0022-2852(88)90019-7","article-title":"The millimeter-wave\nspectra of furan, pyrrole, and pyridine: Experimental and theoretical\ndetermination of the quartic centrifugal distortion constants","volume":"127","author":"Wlodarczak","year":"1988","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit6","doi-asserted-by":"publisher","first-page":"1193","DOI":"10.1515\/zna-1993-1207","article-title":"High resolution\nIR-spectra of furan\nand thiophene","volume":"48","author":"Pankoke","year":"1993","journal-title":"Z. Naturforsch., A: Phys. Sci."},{"key":"2026100108072919700_cit7","doi-asserted-by":"publisher","first-page":"348","DOI":"10.1006\/jmsp.1999.7955","article-title":"Rotational\nAnalysis of the \u03bd7 Band in Furan (C4H4O)","volume":"198","author":"Mellouki","year":"1999","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit8","doi-asserted-by":"publisher","first-page":"136","DOI":"10.1006\/jmsp.2001.8393","article-title":"Rotational Analysis\nof the \u03bd6 Band in Furan (C4H4O)","volume":"209","author":"Mellouki","year":"2001","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit9","doi-asserted-by":"publisher","first-page":"56","DOI":"10.1016\/j.jms.2011.08.010","article-title":"Synchrotron-based\nfar-infrared spectroscopy of furan: Rotational analysis of the \u03bd14, \u03bd11, \u03bd18 and \u03bd19 vibrational levels","volume":"270","author":"Tokaryk","year":"2011","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit10","doi-asserted-by":"publisher","first-page":"2986","DOI":"10.1021\/acsearthspacechem.1c00182","article-title":"Chirped-Pulse\nFourier Transform Millimeter-Wave\nSpectroscopy of Furan, Isotopologues, and Vibrational Excited States","volume":"5","author":"Barnum","year":"2021","journal-title":"ACS Earth Space Chem."},{"key":"2026100108072919700_cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.jms.2022.111686","article-title":"Chirped-pulse\nFourier-transform millimeter-wave rotational spectroscopy of furan\nin its \u03bd10 and \u03bd13 excited vibrational\nstates","volume":"388","author":"Mishra","year":"2022","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit12","doi-asserted-by":"publisher","first-page":"508","DOI":"10.1002\/jrs.6629","article-title":"Mass-correlated\nrotational Raman spectra and the structure of furan","volume":"55","author":"Rukiye O\u0308zer","year":"2024","journal-title":"J. Raman Spectrosc."},{"key":"2026100108072919700_cit13","first-page":"1","article-title":"Search\nfor Interstellar Furan and\nImidazole","volume":"10","author":"Dezafra","year":"1972","journal-title":"Astrophys. Lett."},{"key":"2026100108072919700_cit14","doi-asserted-by":"publisher","first-page":"541","DOI":"10.1086\/158488","article-title":"Search for interstellar\npyrrole and furan","volume":"242","author":"Kutner","year":"1980","journal-title":"Astrophys. J."},{"key":"2026100108072919700_cit15","doi-asserted-by":"publisher","first-page":"643","DOI":"10.1016\/S1386-1425(00)00434-0","article-title":"Searches for new interstellar molecules,\nincluding\na tentative detection of aziridine and a possible detection of propenal","volume":"57","author":"Dickens","year":"2001","journal-title":"Spectrochim. Acta, Part A"},{"key":"2026100108072919700_cit16","doi-asserted-by":"publisher","first-page":"19171","DOI":"10.1073\/pnas.1015913108","article-title":"Establishing\na molecular relationship\nbetween chondritic and cometary organic solids","volume":"108","author":"Cody","year":"2011","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"2026100108072919700_cit17","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/202347059","article-title":"Oxygen-bearing\norganic molecules in comet 67P\u2019s dusty coma: First evidence\nfor abundant heterocycles","volume":"678","author":"Ha\u0308nni","year":"2023","journal-title":"Astron. Astrophys."},{"key":"2026100108072919700_cit18","doi-asserted-by":"publisher","first-page":"757","DOI":"10.1086\/152367","article-title":"Search for Interstellar\nAcrylonitrile, Pyrimidine, and Pyridine","volume":"184","author":"Simon","year":"1973","journal-title":"Astrophys.\nJ."},{"key":"2026100108072919700_cit19","doi-asserted-by":"publisher","first-page":"155","DOI":"10.1086\/158326","article-title":"A search\nfor interstellar pyrrole:\nevidence that rings are less abundant than chains","volume":"241","author":"Myers","year":"1980","journal-title":"Astrophys. J."},{"key":"2026100108072919700_cit20","doi-asserted-by":"publisher","first-page":"137","DOI":"10.1016\/j.asr.2005.09.005","article-title":"Astronomical searches\nfor nitrogen heterocycles","volume":"36","author":"Charnley","year":"2005","journal-title":"Adv. Space Res."},{"key":"2026100108072919700_cit21","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/201935769","article-title":"Rotational spectroscopy of imidazole:\nimproved rest frequencies for astrophysical searches","volume":"628","author":"Giuliano","year":"2019","journal-title":"Astron. Astrophys."},{"key":"2026100108072919700_cit22","doi-asserted-by":"publisher","first-page":"2716","DOI":"10.1021\/acs.jpca.2c01435","article-title":"A Search\nfor Heterocycles\nin GOTHAM Observations of TMC-1","volume":"126","author":"Barnum","year":"2022","journal-title":"J. Phys. Chem.\nA"},{"key":"2026100108072919700_cit23","doi-asserted-by":"publisher","first-page":"30","DOI":"10.1039\/df9551900030","article-title":"Microwave spectra of deuterated furans.\nStructure of the furan molecule","volume":"19","author":"Bak","year":"1955","journal-title":"Discuss. Faraday\nSoc."},{"key":"2026100108072919700_cit24","doi-asserted-by":"publisher","first-page":"124","DOI":"10.1016\/0022-2852(62)90219-9","article-title":"The complete structure of furan","volume":"9","author":"Bak","year":"1962","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit25","doi-asserted-by":"publisher","first-page":"157","DOI":"10.1016\/0022-2860(78)80018-0","article-title":"Microwave\nspectra of deuterated furans.\nRevised molecular structure of furan","volume":"48","author":"Mata","year":"1978","journal-title":"J. Mol.\nStruct."},{"key":"2026100108072919700_cit26","doi-asserted-by":"publisher","first-page":"14078","DOI":"10.1021\/jp2063595","article-title":"Equilibrium Structures of Heterocyclic Molecules with\nLarge Principal Axis Rotations upon Isotopic Substitution","volume":"115","author":"Demaison","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"2026100108072919700_cit27","doi-asserted-by":"publisher","first-page":"7","DOI":"10.1016\/0022-2860(94)08494-3","article-title":"Rotational spectra\nof isotopic furan-(argon)n, n = 1,2, complexes and their vibrationally averaged structures","volume":"351","author":"Spycher","year":"1995","journal-title":"J. Mol. Struct."},{"key":"2026100108072919700_cit28","doi-asserted-by":"publisher","first-page":"4689","DOI":"10.1021\/acs.jctc.5b00622","article-title":"Semiexperimental Equilibrium\nStructures\nfor Building Blocks of Organic and Biological Molecules: The B2PLYP\nRoute","volume":"11","author":"Penocchio","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"2026100108072919700_cit29","doi-asserted-by":"publisher","first-page":"2058","DOI":"10.1021\/jp511432m","article-title":"Semi-Experimental\nEquilibrium Structure Determinations by Employing B3LYP\/SNSD Anharmonic\nForce Fields: Validation and Application to Semirigid Organic Molecules","volume":"119","author":"Piccardo","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"2026100108072919700_cit30","doi-asserted-by":"publisher","DOI":"10.1063\/1.5144914","article-title":"Molecular Structure Determination: Equilibrium Structure\nof Pyrimidine (m-C4H4N2) from Rotational Spectroscopy (reSE) and High-Level ab Initio Calculation (re) Agree\nWithin the Uncertainty of Experimental Measurement","volume":"152","author":"Heim","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit31","doi-asserted-by":"publisher","DOI":"10.1063\/5.0057221","article-title":"Precise\nEquilibrium Structure of Thiazole (c-C3H3NS) from Twenty-Four Isotopologues","volume":"155","author":"Esselman","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit32","doi-asserted-by":"publisher","first-page":"7976","DOI":"10.1021\/acs.jpca.1c06187","article-title":"Semi-Experimental\nEquilibrium (reSE) and Theoretical Structures\nof Pyridazine (o-C4H4N2)","volume":"125","author":"Owen","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"2026100108072919700_cit33","doi-asserted-by":"publisher","DOI":"10.1063\/5.0101064","article-title":"Semi-Experimental\nEquilibrium (reSE) and Theoretical Structures\nof Hydrazoic Acid (HN3)","volume":"157","author":"Owen","year":"2022","journal-title":"J. Chem.\nPhys."},{"key":"2026100108072919700_cit34","doi-asserted-by":"publisher","DOI":"10.1063\/5.0097750","article-title":"Precise Equilibrium Structures of\n1H- and 2H-1,2,3-Triazoles (C2H3N3) by Millimeter-Wave Spectroscopy","volume":"157","author":"Zdanovskaia","year":"2022","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit35","doi-asserted-by":"publisher","first-page":"8196","DOI":"10.1021\/acs.jpca.2c06038","article-title":"Millimeter\/Submillimeter-wave\nSpectroscopy and the Semi-Experimental Equilibrium (reSE) Structure of 1H-1,2,4-Triazole (c-C2H3N3)","volume":"126","author":"Bunn","year":"2022","journal-title":"J. Phys. Chem. A"},{"key":"2026100108072919700_cit36","doi-asserted-by":"publisher","first-page":"21785","DOI":"10.1021\/jacs.3c03109","article-title":"Precise\nEquilibrium Structure of Benzene","volume":"145","author":"Esselman","year":"2023","journal-title":"J. Am. Chem.\nSoc."},{"key":"2026100108072919700_cit37","doi-asserted-by":"publisher","DOI":"10.1063\/5.0154770","article-title":"Improved Semi-Experimental Equilibrium Structure and\nHigh-Level Theoretical Structures of Ketene","volume":"158","author":"Smith","year":"2023","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit38","doi-asserted-by":"publisher","DOI":"10.1063\/5.0292964","article-title":"Semi-experimental\nequilibrium structure (reSE) of thiophene: Attempting\nto resolve the heavy-atom problem with 46 isotopologues","volume":"163","author":"Esselman","year":"2025","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit39","doi-asserted-by":"publisher","first-page":"10737","DOI":"10.1021\/acs.jpca.5c07184","article-title":"Precise Semi-Experimental\nEquilibrium (reSE) Structure of Pyridine from 32 Isotopologues: Accurate Assessment\nof the Effect of Nitrogen-Atom Substitution in Aromatic Rings","volume":"129","author":"Zdanovskaia","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"2026100108072919700_cit40","doi-asserted-by":"publisher","first-page":"14072","DOI":"10.1021\/jacs.5c23052","article-title":"Cyclopropanone:\nPreparation, Rotational Spectroscopy, and Semi-Experimental Equilibrium\n(reSE) Structure","volume":"148","author":"Styers","year":"2026","journal-title":"J. Am. Chem. Soc."},{"key":"2026100108072919700_cit41","doi-asserted-by":"publisher","first-page":"3623","DOI":"10.1021\/acs.jpca.6c01535","article-title":"Improved Accuracy in Semi-Experimental\nStructure Determination by Resolving Problems Associated with Rotation\nof Principal Inertial Axes of Isotopologues: Structures of 1,3-Oxazole\n(c-C3H3NO)","volume":"130","author":"Esselman","year":"2026","journal-title":"J. Phys. Chem. A"},{"key":"2026100108072919700_cit42","doi-asserted-by":"publisher","first-page":"234","DOI":"10.1080\/10256018408545037","article-title":"Zur Darstellung deuterierter\nheterocyclischer Fu\u0308nfringverbindungen vom Typ Furan, Thiophen\nund Pyrrol durch basenkatalysierten Wasserstoffisotopenaustausch mit\nDeuteriumoxid [Preparation of deuterated heterocyclic five-membered\nring compounds of the type furan, thiophene, and pyrrole by base-catalyzed\nhydrogen isotope exchange with deuterium oxide]","volume":"20","author":"Heinrich","year":"1984","journal-title":"Isotopenpraxis"},{"key":"2026100108072919700_cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.4832899","article-title":"Rotational spectroscopy\nof pyridazine\nand its isotopologs from 235\u2013360 GHz: Equilibrium structure\nand vibrational satellites","volume":"139","author":"Esselman","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.4929792","article-title":"Precise\nEquilibrium Structure Determination of Hydrazoic Acid (HN3) by Millimeter-wave Spectroscopy","volume":"143","author":"Amberger","year":"2015","journal-title":"J. Chem.\nPhys."},{"key":"2026100108072919700_cit45","doi-asserted-by":"publisher","first-page":"2745","DOI":"10.1364\/AO.19.002745","article-title":"Determination\nof Collisional Linewidths and Shifts by a Convolution Method","volume":"19","author":"Pickett","year":"1980","journal-title":"Appl. Opt."},{"key":"2026100108072919700_cit46","doi-asserted-by":"publisher","first-page":"3986","DOI":"10.1021\/acs.jpca.5c00980","article-title":"Laboratory Rotational\nSpectra of Cyanocyclohexane and Its Siblings (1- and 4-Cyanocyclohexene)\nUsing a Compact CP-FTMW Spectrometer for Interstellar Detection","volume":"129","author":"Wenzel","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"2026100108072919700_cit47","doi-asserted-by":"publisher","first-page":"231","DOI":"10.1016\/j.jms.2005.07.006","article-title":"Rotational Spectrum\nof Trans\u2013Trans Diethyl Ether\nin the Ground and Three\nExcited Vibrational States","volume":"233","author":"Kisiel","year":"2005","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit48","doi-asserted-by":"publisher","first-page":"134","DOI":"10.1016\/j.jms.2012.06.013","article-title":"Broadband\nRotational Spectroscopy of Acrylonitrile: Vibrational Energies from\nPerturbations","volume":"280","author":"Kisiel","year":"2012","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit49","doi-asserted-by":"publisher","first-page":"371","DOI":"10.1016\/0022-2852(91)90393-O","article-title":"The Fitting\nand Prediction of Vibration-Rotation Spectra with Spin Interactions","volume":"148","author":"Pickett","year":"1991","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit50","unstructured":"Kisiel, Z.\n          \n          PROSPE\u2500Programs\nfor Rotational Spectroscopy. http:\/\/info.ifpan.edu.pl\/~kisiel\/prospe.htm. (accessed April 28, 2026)."},{"key":"2026100108072919700_cit51","unstructured":"Stanton, J. F.; Gauss, J.; Cheng, M. E.; Harding, M. E.; Matthews, D. A.; Szalay, P. G.\n          with contributions\nfrom Asthana, A.; Auer, A. A.; Bartlett, R. J.; Benedikt, U.; Berger,\nC.; Bernholdt, D. E.; Blaschke, S.; Bomble, Y. J.; Christiansen, O.;\nDatta, D.; Engel, F.; Faber, R.; Greiner J.; Heckert, M.; Heun, O.;\nHilgenberg, M.; Huber, C.; Jagau, T.-C.; Jonsson, D.; Juse\u0301lius,\nJ.; Kirsch, T.; Kitsaras, M.-P.; Klein, K.; Kopper, G. M.; Lauderdale,\nW. J.; Lipparini, F.; Liu, J.; Metzroth, Monzel, L.; Mu\u0308ck,\nL. A.; Nottoli, T.; O\u2019Neill, D. P.; Oswald, J.; Price, D. R.;\nProchnow, E.; Puzzarini, C.; Ruud, K.; Schiffmann, F.; Schwalbach,\nW.; Simmons, C.; Stopkowicz, S.; Tajti, A.; Uhli\u0301r\u030cova\u0301,\nT.; Va\u0301zquez, J.; Wang, F.; Watts, J. D.; Yergu\u0308n, P.;\nZhang, C.; Zheng, X. and the integral packages MOLECULE (Almlo\u0308f,\nJ.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen,\nH. J. Aa.; J\u00f8rgensen, P.; Olsen, J.), and ECP routines (Mitin,\nA. V.; van Wu\u0308llen, C.);\n          CFOUR, Coupled-Cluster\nTechniques for Computational Chemistry. For the current version, see\n          http:\/\/www.cfour.de (accessed\nAugust 13, 2026)."},{"key":"2026100108072919700_cit52","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","article-title":"Gaussian basis\nsets for use in correlated molecular\ncalculations. I. The atoms boron through neon and hydrogen","volume":"90","author":"Dunning","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit53","doi-asserted-by":"publisher","first-page":"6796","DOI":"10.1063\/1.462569","article-title":"Electron affinities\nof the first-row atoms revisited. Systematic basis sets and wave functions","volume":"96","author":"Kendall","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit54","doi-asserted-by":"publisher","first-page":"10548","DOI":"10.1063\/1.1520138","article-title":"Jr., Accurate correlation consistent basis sets for\nmolecular core\u2013valence correlation effects: The second row\natoms Al\u2013Ar, and the first row atoms B\u2013Ne revisited","volume":"117","author":"Peterson","year":"2002","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit55","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams; ; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J.\n          Gaussian 16 Rev. C.01; Gaussian Inc.: Wallingford, CT, 2016."},{"key":"2026100108072919700_cit56","unstructured":"Schmidt, J.; Polik, W.\n          WebMO Enterprise; WebMO LLC: Holland,\nMI USA, 2013."},{"key":"2026100108072919700_cit57","doi-asserted-by":"publisher","first-page":"1427","DOI":"10.1021\/acs.jpca.3c08002","article-title":"Rotational\nSpectroscopy of 1-Cyano-2-methylenecyclopropane (C5H5N)\u2500A Newly Synthesized Pyridine Isomer","volume":"128","author":"Jean","year":"2024","journal-title":"J. Phys. Chem. A"},{"key":"2026100108072919700_cit58","doi-asserted-by":"publisher","first-page":"548","DOI":"10.1021\/acs.accounts.7b00603","article-title":"Diving for Accurate Structures in\nthe Ocean of Molecular\nSystems with the Help of Spectroscopy and Quantum Chemistry","volume":"51","author":"Puzzarini","year":"2018","journal-title":"Acc. Chem. Res."},{"key":"2026100108072919700_cit59","doi-asserted-by":"publisher","first-page":"1333","DOI":"10.1021\/acs.jctc.7b01138","article-title":"Geometric Energy Derivatives at the\nComplete Basis\nSet Limit: Application to the Equilibrium Structure and Molecular\nForce Field of Formaldehyde","volume":"14","author":"Morgan","year":"2018","journal-title":"J. Chem. Theory\nComput."},{"key":"2026100108072919700_cit60","volume-title":"Microwave Molecular Spectra","author":"Gordy","year":"1984","edition":"3"},{"key":"2026100108072919700_cit61","doi-asserted-by":"publisher","first-page":"1935","DOI":"10.1063\/1.1840957","article-title":"Determination\nof Centrifugal Distortion Coefficients of Asymmetric-Top Molecules","volume":"46","author":"Watson","year":"1967","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit62","doi-asserted-by":"publisher","first-page":"246","DOI":"10.1016\/0022-2852(74)90129-5","article-title":"Reformulation of quartic centrifugal distortion Hamiltonian","volume":"53","author":"van Eijck","year":"1974","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit63","doi-asserted-by":"publisher","first-page":"170","DOI":"10.1016\/0022-2852(76)90003-5","article-title":"Centrifugal\ndistortion analysis including P6-terms","volume":"63","author":"Typke","year":"1976","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit64","doi-asserted-by":"publisher","first-page":"232","DOI":"10.1016\/j.jms.2009.04.012","article-title":"Breakdown of the reduction\nof the\nrovibrational Hamiltonian: The case of S18O2F2","volume":"256","author":"Margule\u0300s","year":"2009","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit65","doi-asserted-by":"publisher","first-page":"94","DOI":"10.1016\/j.jms.2010.09.007","article-title":"Centrifugal distortion\nanalysis of the rotational spectrum\nof aziridine: Comparison of different Hamiltonians","volume":"264","author":"Motiyenko","year":"2010","journal-title":"J. Mol. Spectrosc."},{"key":"2026100108072919700_cit66","doi-asserted-by":"publisher","DOI":"10.1063\/5.0205488","article-title":"Millimeter-wave and high-resolution\ninfrared spectroscopy\nof the low-lying vibrational states of pyridazine isotopologues","volume":"160","author":"Esselman","year":"2024","journal-title":"J. Chem. Phys."},{"key":"2026100108072919700_cit67","doi-asserted-by":"publisher","first-page":"1522","DOI":"10.1039\/b109008a","article-title":"Influence\nof building block aromaticity\nin the determination of electronic properties of five-membered heterocyclic\noligomers","volume":"4","author":"Delaere","year":"2002","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026100108072919700_cit68","doi-asserted-by":"publisher","first-page":"11445","DOI":"10.1021\/acs.jpclett.4c02791","article-title":"Probing Aromaticity\nwith Supersonic Jet Spectroscopy:\nA Case Study on Furan, Thiophene, and Selenophene","volume":"15","author":"Sahu","year":"2024","journal-title":"J. Phys. Chem. Lett."}],"container-title":["The Journal of Physical\nChemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.6c04036","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/39\/7783\/68537414\/acs.jpca.6c04036.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/39\/7783\/68537414\/acs.jpca.6c04036.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T12:30:31Z","timestamp":1790857831000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article\/130\/39\/7783\/5431639\/Structure-of-Furan-from-44-Isotopologues-Resolving"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,16]]},"references-count":68,"journal-issue":{"issue":"39","published-online":{"date-parts":[[2026,9,16]]},"published-print":{"date-parts":[[2026,10,1]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.6c04036","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,16]]}}}