{"doi":"10.1063/5.0097750","title":"Precise equilibrium structures of 1<i>H</i>- and 2<i>H</i>-1,2,3-triazoles (C2H3N3) by millimeter-wave spectroscopy","abstract":"The 1H- and 2H-1,2,3-triazoles are isomeric five-membered ring, aromatic heterocycles that may undergo chemical equilibration by virtue of intramolecular hydrogen migration (tautomerization). Using millimeter-wave spectroscopy in the 130–375 GHz frequency range, we measured the spectroscopic constants for thirteen 1H-1,2,3-triazole and sixteen 2H-1,2,3-triazole isotopologues. Herein, we provide highly accurate and highly precise semi-experimental equilibrium (reSE) structures for the two tautomers based on the spectroscopic constants of each set of isotopologues, together with vibration–rotation interaction and electron-mass distribution corrections calculated using coupled-cluster singles, doubles, and perturbative triples calculations [CCSD(T)/cc-pCVTZ]. The resultant structures are compared with a “best theoretical estimate” (BTE), which has recently been shown to be in exceptional agreement with the semi-experimental equilibrium structures of other aromatic molecules. Bond distances of the 1H tautomer are determined to &amp;lt;0.0008 Å and bond angles to &amp;lt;0.2°. For the 2H tautomer, bond angles are also determined to &amp;lt;0.2°, but bond distances are less precise (2σ ≤ 0.0015). Agreement between BTE and reSE values is discussed.","journal":"The Journal of Chemical Physics","year":2022,"id":262308,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":14,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9493,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2022-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":692807,"name":"Brian J. Esselman","orcid":"0000-0002-9385-8078","position":1,"is_corresponding":false},{"id":692806,"name":"Samuel M. Kougias","orcid":"0000-0002-9877-0817","position":2,"is_corresponding":false},{"id":917662,"name":"Brent K. Amberger","orcid":"0000-0001-7041-2690","position":3,"is_corresponding":false},{"id":680538,"name":"John F. Stanton","orcid":"0000-0003-2345-9781","position":4,"is_corresponding":false},{"id":692808,"name":"R. Claude Woods","orcid":"0000-0003-0865-4693","position":5,"is_corresponding":false},{"id":692809,"name":"Robert J. McMahon","orcid":"0000-0003-1377-5107","position":6,"is_corresponding":false},{"id":714271,"name":"Maria A. Zdanovskaia","orcid":"0000-0001-5167-8573","position":0,"is_corresponding":true}],"reference_count":55,"raw_metadata":null,"created_at":"2026-07-19T00:26:20.717229Z","pmid":"36050027","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}