{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,19]],"date-time":"2026-10-19T02:49:42Z","timestamp":1792378182006,"version":"4.4.0"},"reference-count":100,"publisher":"American Chemical Society (ACS)","issue":"40","license":[{"start":{"date-parts":[[2023,9,29]],"date-time":"2023-09-29T00:00:00Z","timestamp":1695945600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,9,29]],"date-time":"2023-09-29T00:00:00Z","timestamp":1695945600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,9,29]],"date-time":"2023-09-29T00:00:00Z","timestamp":1695945600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-1664912"],"award-info":[{"award-number":["CHE-1664912"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-1954270"],"award-info":[{"award-number":["CHE-1954270"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Department of Energy","doi-asserted-by":"publisher","award":["DESC-0018164"],"award-info":[{"award-number":["DESC-0018164"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2023,10,11]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Recent advances in gas-phase structure determination afford outstanding agreement between the CCSD\u00ad(T)\/cc-pCVTZ-corrected semi-experimental (reSE) equilibrium structures and their corresponding best theoretical estimates (BTEs) of the equilibrium structures (re) based upon corrections to the CCSD\u00ad(T)\/cc-pCV5Z geometries for the aromatic heterocycles pyrimidine and pyridazine. Herein, that same analysis is extended to the fundamental aromatic molecule benzene, using published experimental spectroscopic data for a total of 11 available isotopologues. The incorporation of rotational constants from all of these isotopologues and CCSD\u00ad(T) corrections to address the impacts of both the vibration-rotation interaction and electron-mass distribution results in a highly precise and accurate reSE structure. The CCSD\u00ad(T)\/cc-pCV5Z optimized geometry has been further corrected to address a finite basis set, untreated electron correlation, relativistic effects, and a breakdown of the Born\u2013Oppenheimer approximation. This analysis achieves outstanding agreement between the re (BTE) and reSE structural parameters of benzene to a highly satisfying level (0.0001 \u00c5), an agreement that surpasses our recently published structures of the aforementioned nitrogen-substituted benzene analogues. The D6h geometry of benzene is now known to an unprecedented precision: RC\u2013C = 1.3913 (1) \u00c5 and RC\u2013H = 1.0809 (1) \u00c5. The mutual agreement between theory and experiment presented in this work validates both, substantially resolving all discrepancies between the reSE and theoretical re structures available in the literature.<\/jats:p>","DOI":"10.1021\/jacs.3c03109","type":"journal-article","created":{"date-parts":[[2023,9,29]],"date-time":"2023-09-29T17:17:00Z","timestamp":1696007820000},"page":"21785-21797","source":"Crossref","is-referenced-by-count":38,"title":["Precise Equilibrium\nStructure of Benzene"],"prefix":"10.1021","volume":"145","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9385-8078","authenticated-orcid":true,"given":"Brian\nJ.","family":"Esselman","sequence":"first","affiliation":[{"name":"University of Wisconsin\u2212Madison , , 1101 University Avenue , , ,","place":["Madison, Wisconsin, United States, 53706-1322"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5167-8573","authenticated-orcid":true,"given":"Maria A.","family":"Zdanovskaia","sequence":"additional","affiliation":[{"name":"University of Wisconsin\u2212Madison , , 1101 University Avenue , , ,","place":["Madison, Wisconsin, United States, 53706-1322"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5903-1651","authenticated-orcid":true,"given":"Andrew N.","family":"Owen","sequence":"additional","affiliation":[{"name":"University of Wisconsin\u2212Madison , , 1101 University Avenue , , ,","place":["Madison, Wisconsin, United States, 53706-1322"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2345-9781","authenticated-orcid":true,"given":"John F.","family":"Stanton","sequence":"additional","affiliation":[{"name":"University of Florida , , , ,","place":["Gainesville, Florida, United States, 32611"]}],"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\u2212Madison , , 1101 University Avenue , , ,","place":["Madison, Wisconsin, United States, 53706-1322"]}],"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\u2212Madison , , 1101 University Avenue , , ,","place":["Madison, Wisconsin, United States, 53706-1322"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2023,9,29]]},"reference":[{"key":"2026081707182637300_cit1","unstructured":"Benzene. https:\/\/en.wikipedia.org\/wiki\/Benzene."},{"key":"2026081707182637300_cit2","doi-asserted-by":"publisher","DOI":"10.1002\/ejoc.202200171","article-title":"We Need to Talk about Kekule\u0301: The 150th Anniversary\nof the Benzene Structure","volume":"2022","author":"De\nClercq","year":"2022","journal-title":"Eur. 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Lett."},{"key":"2026081707182637300_cit6","doi-asserted-by":"publisher","first-page":"21406","DOI":"10.1039\/D2RA03431J","article-title":"Structure of benzene\nfrom mass-correlated rotational Raman spectroscopy","volume":"12","author":"Heo","year":"2022","journal-title":"RSC Adv."},{"key":"2026081707182637300_cit7","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1016\/j.jms.2012.08.004","article-title":"A broadband Fourier-transform\nmicrowave spectrometer\nwith laser ablation source: The rotational spectrum of nicotinic acid","volume":"280","author":"Mata","year":"2012","journal-title":"J. Mol. Spectrosc."},{"key":"2026081707182637300_cit8","doi-asserted-by":"publisher","first-page":"6482","DOI":"10.1063\/1.1459782","article-title":"Molecular Equilibrium\nStructures from Experimental Rotational Constants and Calculated Vibration-Rotation\nInteraction Constants","volume":"116","author":"Paw\u0142owski","year":"2002","journal-title":"J. Chem. 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Chem.\nA"},{"key":"2026081707182637300_cit29","doi-asserted-by":"publisher","first-page":"2278","DOI":"10.1021\/jp400505v","article-title":"Accurate Semiexperimental\nStructure\nof 1,3,4-Oxadiazole by the Mixed Estimation Method","volume":"117","author":"Demaison","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"2026081707182637300_cit30","doi-asserted-by":"publisher","DOI":"10.1063\/5.0055267","article-title":"Precise\nequilibrium structure determination of thiophene (c-C4H4S) by rotational spectroscopy\ue5f8Structure\nof a five-membered heterocycle containing a third-row atom","volume":"154","author":"Orr","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026081707182637300_cit31","doi-asserted-by":"publisher","first-page":"1065","DOI":"10.1139\/cjc-2016-0282","article-title":"Structural Features\nof the Carbon\u2013Sulfur Chemical Bond: a Semi-Experimental Perspective","volume":"94","author":"Penocchio","year":"2016","journal-title":"Can. J. Chem."},{"key":"2026081707182637300_cit32","doi-asserted-by":"publisher","DOI":"10.1063\/5.0057221","article-title":"Precise\nEquilibrium Structure of Thiazole (C3H3NS) from\nTwenty-Four Isotopologues","volume":"155","author":"Esselman","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026081707182637300_cit33","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":"2026081707182637300_cit34","doi-asserted-by":"publisher","DOI":"10.1063\/5.0097750","article-title":"Precise equilibrium\nstructures 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":"2026081707182637300_cit35","doi-asserted-by":"publisher","first-page":"214","DOI":"10.1016\/0022-2852(90)90135-D","article-title":"Infrared Bands\nof Isotopic Benzenes:\n\u03bd13 of 12C6D6 and\n\u03bd12 of 13C6H6","volume":"140","author":"Pli\u0301va","year":"1990","journal-title":"J. Mol. Spectrosc."},{"key":"2026081707182637300_cit36","doi-asserted-by":"publisher","first-page":"1539","DOI":"10.1080\/00268976.2013.793843","article-title":"Deformation\nof the\nBenzene Ring upon Fluorination: Equilibrium Structures of all Fluorobenzenes","volume":"111","author":"Demaison","year":"2013","journal-title":"Mol. Phys."},{"key":"2026081707182637300_cit37","doi-asserted-by":"publisher","DOI":"10.1063\/1.4937949","article-title":"Spectroscopic\nStudy on Deuterated Benzenes. I. Microwave Spectra and Molecular Structure\nin the Ground State","volume":"143","author":"Kunishige","year":"2015","journal-title":"J. Chem. Phys."},{"key":"2026081707182637300_cit38","doi-asserted-by":"publisher","DOI":"10.1063\/1.4832899","article-title":"Rotational Spectroscopy of Pyridazine\nand its Isotopologs from 235-360 GHz: Equilibrium Structure and Vibrational\nSatellites","volume":"139","author":"Esselman","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2026081707182637300_cit39","doi-asserted-by":"publisher","first-page":"7976","DOI":"10.1021\/acs.jpca.1c06187","article-title":"Semi-Experimental Equilibrium (reSE) and Theoretical Structures of Pyridazine\n(o-C4H4N2)","volume":"125","author":"Owen","year":"2021","journal-title":"J. Phys. Chem. 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Sci."},{"key":"2026081707182637300_cit47","doi-asserted-by":"publisher","first-page":"3461","DOI":"10.1021\/cg1002594","article-title":"Association CH\u00b7\u00b7\u00b7\u03c0\nand No van der Waals Contacts at the Lowest Limits of Crystalline\nBenzene I and II Stability Regions","volume":"10","author":"Katrusiak","year":"2010","journal-title":"Cryst. Growth\nDes."},{"key":"2026081707182637300_cit48","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1600192","article-title":"Hydrogen Atoms\nCan be Located Accurately and Precisely\nby X-ray Crystallography","volume":"2","author":"Woin\u0301ska","year":"2016","journal-title":"Sci. Adv."},{"key":"2026081707182637300_cit49","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1063\/1.1700197","article-title":"An Electron\nDiffraction Investigation of Cyclooctatetraene and Benzene","volume":"20","author":"Karle","year":"1952","journal-title":"J. Chem. Phys."},{"key":"2026081707182637300_cit50","first-page":"1","article-title":"Electron-Diffraction Studies on Benzene\nVapor","author":"Almenningen","year":"1958","journal-title":"Kgl. Norske Videnskab. Selskabs., Skrifter"},{"key":"2026081707182637300_cit51","doi-asserted-by":"publisher","first-page":"1776","DOI":"10.1063\/1.1731019","article-title":"Application of Least-Squares Method to Gaseous Benzene in Electron\nDiffraction Investigation","volume":"32","author":"Kimura","year":"1960","journal-title":"J. Chem. Phys."},{"key":"2026081707182637300_cit52","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1016\/0022-2860(76)87003-2","article-title":"Molecular Structure of Benzene","volume":"30","author":"Tamagawa","year":"1976","journal-title":"J. Mol. 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