return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad point group OR Resources > Bad Calculations > Geometry > Bad point group OR FAQ Help > List > Geometry > Bad point group

Species with point groups that differ from experiment at CCSD=FULL/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
C3 carbon trimer C2v D∞h
CH3CCH propyne C3v C1
CH3CHO Acetaldehyde Cs C1
C4H6 1-Methylcyclopropene C1 Cs
CH2C(CH3)CH3 1-Propene, 2-methyl- C2v C1
CH3CH(CH3)CH3 Isobutane C3v C1
N(CH3)3 Trimethylamine C3v C1
HCONHCH3 N-methylformamide Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs