National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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

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III.F.1. (I.A.4.)

List of which barriers to internal rotation calculations are completed at CCSD /6-31G*

Species Name Rotor type
N2H4 Hydrazine NH2
BH3PH3 borane phosphine BH3
BH3NH3 borane ammonia BH3
HOCH hydroxycarbene OH
H2O2 Hydrogen peroxide OH
HOSH hydrogen thioperoxide OH
H2S2 Disulfane SH
CuCN Copper cyanide CuCN
O3H+ protonated ozone OH
HCOOH Formic acid OH
HSSSH trisulfane SH
CH2NOH formaldoxime OH
CH3CHO Acetaldehyde CH3
CH3CH2OH Ethanol OH
CH3CH2SH ethanethiol SH
CH2FOH fluoromethanol OH
C2H5F fluoroethane CH3
CH3CH2CH2CH3 Butane CH2CH3
C2H2O2 Ethanedial CHO
HOCH2CN cyanomethanol OH
CH2CHCHO Acrolein CHO
CHOCH2OH hydroxy acetaldehyde CHO
CH3CH2CHO Propanal CHO
C3H7OH 1-Propanol OH
C3H7OH 1-Propanol OH
FONO Nitrosyl hypofluorite NO
ClONO chlorine nitrite NO
FOOF Perfluoroperoxide OF
ClOOCl Dichlorine dioxide OCl
FSSF Difluorodisulfane SF
CH2ClCHO chloroacetaldehyde CHO
C2H4F2 1,2-difluoroethane CH2F
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- CH2F
CH2ClCH2Cl Ethane, 1,2-dichloro- CH2Cl
CH2BrCH2Cl 1-bromo-2-chloroethane CH2Cl
CH2BrCH2Br Ethane, 1,2-dibromo- CH2Br
CH2CHCH2F Allyl Fluoride CH2F
CH2FCH2CH3 1-Fluoropropane CH2F
CH3CH2CH2Br n-propyl bromide CH2Br
CHOOCHO diformyl ether CHO
CHCl2CHO dichloroacetaldehyde CHO
CH3CF3 Ethane, 1,1,1-trifluoro- CH3
CHF2CH2F Ethane, 1,1,2-trifluoro CH2F
CH2ClCHCl2 1,1,2-trichloroethane CH2Cl
C4H4N2 Succinonitrile CH2CN
CHF2CHF2 1,1,2,2-tetrafluoroethane CHF2
CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- CHCl2
C5H4O2 furfural CHO
CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- CClF2