National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at CID/3-21G*

  Point group
Species Name Experimental Calculated
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
HCN+ hydrogen cyanide cation C∞v Cs
NH3NH3 Ammonia Dimer Cs C2h
H2O2 Hydrogen peroxide C2 C2h
NHCHNH2 aminomethanimine C1 Cs
N2O- Nitrous oxide anion C∞v Cs
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
C4H2 Diacetylene D∞h C2h
CH3COO- acetate anion Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C4H9N Pyrrolidine Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs