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

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 cccbdb@nist.gov.

return to home page

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

Species with point groups that differ from experiment at BLYP/6-31G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
BH3- boron trihydride anion C3v D3h
BH3+ boron trihydride cation D3h C2v
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
C2H+ Ethynyl cation C∞v Cs
C2H Ethynyl radical C∞v Cs
C2H Ethynyl radical C∞v Cs
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
CH3O Methoxy radical C3v C1
H2F2 Hydrogen fluoride dimer Cs C1
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
CH3S thiomethoxy C3v C1
CH3CN+ Acetonitrile cation C3v C1
CH3CN- acetonitrile anion C3v C1
BO2 Boron dioxide D∞h C∞v
N2O- Nitrous oxide anion C∞v Cs
N2O- Nitrous oxide anion C∞v Cs
HCNO fulminic acid C∞v Cs
CHONH2 formamide Cs C1
H2OH2CO water formaldehyde dimer Cs C1
CaF2 Calcium difluoride C2v D∞h
CaF2 Calcium difluoride C2v D∞h
CH2ClBr Methane, bromochloro- Cs C1
C4H6 1-Methylcyclopropene Cs C1
C4H6 1-Methylcyclopropene Cs C1
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
NH2CONH2+ Urea cation C2 Cs
H2OHCOOH Water formic acid dimer 1 Cs C1
C2F2 difluoroacetylene D∞h C2h
SO3- Sulfur trioxide anion D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
SeO3 selenium trioxide C3v D3h
C5H8 1,2-Pentadiene Cs C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H8 2,3-Pentadiene C2 C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 Cyclopentane D5h C1
C5H10 Cyclopentane D5h C1
C2H3N3 1H-1,2,4-Triazole Cs C1
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CH2CHCONH2 Acrylamide Cs C1
CH2CHCONH2 Acrylamide Cs C1
CH3OCH2CN Methoxyacetonitrile Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
C2H6N2O Urea, methyl- Cs C1
HCOOC2H5 Ethyl formate Cs C1
C4H8O Furan, tetrahydro- C2 C1
C4H10O Propane, 2-methoxy- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CaCO3 Calcium Carbonate C2v Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H6 2,4-Hexadiyne D3h D3
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H12 (E)-2-Hexene C1 Cs
C6H12 3-methylenepentane C1 C2
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C2O4-- oxalate anion D2d D2h
C2H4N2O2 Oxalamide C1 C2h
C2H4N2O2 Oxalamide C1 C2h
C5H6O 2-methylfuran Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C5H10O Pentanal Cs C1
C5H10O 2-Pentanone C1 Cs
B2F4 Diboron tetrafluoride D2h D2d
CH6N4S Carbonothioic dihydrazide C1 C2
C2H6O3S Sulfurous acid, dimethyl ester C1 Cs
C5H10S 3-Ethylthio-1-propene Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
N2O5 Dinitrogen pentoxide C2 Cs
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C4F4 tetrafluorcyclobutadiene C2h D2h
CH3COC6H5 acetophenone C1 Cs
Fe(CO)5 Iron pentacarbonyl D3h C3h