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 LSDA/6-311G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
NH3NH3 Ammonia Dimer Cs C1
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
H2OH2O water dimer Cs C1
H2ONH3 Water Ammonia Dimer Cs C1
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
N2O- Nitrous oxide anion C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
C4H6 1-Methylcyclopropene Cs C1
C(CH3)3 Tert-butyl radical C3v Cs
NO3 Nitrogen trioxide D3h C2v
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2SHCH2SH 1,2-Ethanedithiol C2h C2
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C5H8 1,2-Pentadiene Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
CHCl2CHO dichloroacetaldehyde C1 Cs
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v Cs
C6H10 3-Hexyne C2v C2
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H12 Cyclohexane D3d S6
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C2H4N2O2 Oxalamide C1 C2h
C4H7NO Oxazole, 4,5-dihydro-2-methyl- Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10O 3-Pentanone C2v C2
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 3(4H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C6H6O 2,4-Cyclohexadienone Cs C1
C6H5CHCH2 Styrene Cs C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs