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

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

Species with point groups that differ from experiment at PM3

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
NH3NH3 Ammonia Dimer Cs C2h
NH3NH3 Ammonia Dimer Cs C2h
H2O2 Hydrogen peroxide C2 C2h
CH3O Methoxy radical C3v C1
H2OH2O water dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
HCS Thioformyl radical Cs C∞v
CH3S thiomethoxy C3v C1
C3H7 n-Propyl radical C1 Cs
N2O- Nitrous oxide anion C∞v Cs
HCNO fulminic acid Cs C∞v
CHONH2 formamide Cs C1
H2OH2CO water formaldehyde dimer Cs C1
CH3CHS Thioacetaldehyde Cs C1
MgCl2 Magnesium dichloride D∞h C2v
C4H6 1-Methylcyclopropene Cs C1
C4H8 cyclobutane D2d D4h
C4H8 cyclobutane D2d D4h
C(CH3)3 Tert-butyl radical C3v C3h
ONNO NO dimer C2h C2
C2H2O2 Ethanedial C2h C2
CH3NO2 Methane, nitro- Cs C1
CHOCH2OH hydroxy acetaldehyde Cs C1
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3CH2CHO Propanal Cs C1
CH3OOCH3 dimethylperoxide C2h C2
CF3+ Trifluoromethyl cation D3h C3v
CH3COF Acetyl fluoride Cs C1
Al(CH3)3 trimethyl aluminum C3h C1
SO3- Sulfur trioxide anion D3h C3v
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
C5H10 Cyclopentane D5h C1
CH2CHCONH2 Acrylamide Cs C1
CH2CHOCHCH2 Vinyl ether C2v C2
C4H6O Furan, 2,3-dihydro- Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H8O Furan, tetrahydro- C2 C1
C4H10O Propane, 2-methoxy- Cs C1
CH2CHSCHCH2 Divinyl sulfide C2 C2v
C4H8S Thiophene, tetrahydro- C2 C1
C6H6 2,4-Hexadiyne D3h C1
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C1
C6H10 2-Hexyne Cs C1
C6H10 3-Hexyne C2v Cs
C6H10 1,3-Hexadiene, (Z)- Cs C1
C6H12 hex-1-ene C1 Cs
C6H12 (E)-2-Hexene C1 Cs
C6H12 2,3-dimethyl-but-2-ene D2h C1
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 5-methyl- Cs C1
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
N2O4 Dinitrogen tetroxide D2h D2d
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C1 C2
C5H10O 3-Pentanone C2v Cs
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H6S Thiophene, 2-methyl- Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
BrF5 bromine pentafluoride C4v D3h
C6H12O2 Hexanoic acid Cs C1
C8H7N Indole Cs C1
C6H5COOH benzoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs