National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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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Molecules whose point groups differ between B3LYP/6-31G* fine and ultrafine grids.

Species Name Point Group
Fine Grid Ultrafine Grid
P Phosphorus atom K Kh
P Phosphorus atom Kh K
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation C2v Cs
AlH3+ aluminum trihydride cation D3h C2v
BH3+ boron trihydride cation D3h Cs
BeOH beryllium hydroxide Cs C∞v
C2H Ethynyl radical C∞v Cs
C2H Ethynyl radical Cs C∞v
HCN- Hydrogen cyanide anion C∞v Cs
HCN+ hydrogen cyanide cation Cs C∞v
H2O2 Hydrogen peroxide C2h C2
C2H4- Ethylene anion C2v C2h
C2H4+ Ethylene cation D2 D2h
C2H4+ Ethylene cation D2h D2
H2OH2O water dimer Ci Cs
H2OH2O water dimer Cs Ci
H2OH2O water dimer C1 Cs
H2OH2O water dimer Cs C1
GeH3CH3 methyl germane C3v C3
NH3NH3 Ammonia Dimer C1 Cs
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer Cs C2h
BO2 Boron dioxide D∞h C∞v
C3 carbon trimer C2v D∞h
C3 carbon trimer D∞h C2v
Li2S dilithium sulfide C2v D∞h
Na2O disodium monoxide D∞h C2v
OClO- Chlorine dioxide anion C2v Cs
HCNO fulminic acid C∞v Cs
HCNO fulminic acid Cs C∞v
CH3CN- acetonitrile anion C3v C1
CH3CN+ Acetonitrile cation C3v C1
AlF3 Aluminum trifluoride C2v D3h
CF3+ Trifluoromethyl cation C3v D3h
NO3 Nitrogen trioxide D3h C2v
ONNO NO dimer C2v C2h
C4H2 Diacetylene C2h D∞h
CH3NO2 Methane, nitro- C1 Cs
CH3COCH3 Acetone Cs C2v
CH3COCH3 Acetone C2 C2v
Al(CH3)3 trimethyl aluminum C3 C3h
CBrCl3 Methane, bromotrichloro- Cs C3v
C4H6O Cyclobutanone Cs C2v
C5H6 1,3-Cyclopentadiene Cs C2v
CH2CHSCHCH2 Divinyl sulfide C2v C2
C4H8S Thiophene, tetrahydro- C2 C1
C5H8 1,3-Pentadiene, (Z)- C1 Cs
C5H8 1,2-Pentadiene Cs C1
C(CH3)3NH2 2-Propanamine, 2-methyl- Cs C1
C3H3N3 1,3,5-Triazine D3h C2v
B3N3H6 borazine D3h Cs
C6H6 Benzene D2h C2h
C6H6 2,4-Hexadiyne D3h D3d
HCONH2CN2H4 formamide aminomethanimine dimer C1 Cs
C6H8 (E)-hexa-2,3,4-triene Cs C2h
C5H10S 3-Ethylthio-1-propene C1 Cs
C6H12 hex-1-ene Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
C6H12N2 Triethylenediamine D3h C1
C6H12O2 Hexanoic acid C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C6F6 hexafluorobenzene D6h C2h