National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 AM1

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
H2OH2O water dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
HCS Thioformyl radical Cs C∞v
C3H7 Isopropyl radical Cs C1
BO2 Boron dioxide D∞h C∞v
CS2- Carbon disulfide anion C2v D∞h
CHCCH2CH3 1-Butyne Cs C1
C4H8 cyclobutane D2d D4h
ONNO NO dimer C2h C2
CHOCH2OH hydroxy acetaldehyde Cs C1
CH3OOCH3 dimethylperoxide C2h C2
CF3+ Trifluoromethyl cation D3h C3v
Al(CH3)3 trimethyl aluminum C3h C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
C6H12 (E)-2-Hexene C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C5H10O Pentanal Cs C1
C8H14 Bicyclo[2.2.2]octane D3 D3h
C6H12O2 Hexanoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- Cs C1
C14H14 Bibenzyl C2 C1