National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

List of which barriers to internal rotation calculations are completed at B2PLYP /aug-cc-pVTZ

Species Name Rotor type
N2H4 Hydrazine NH2
H2O2 Hydrogen peroxide OH
HOSH hydrogen thioperoxide OH
H2S2 Disulfane SH
NH2OH hydroxylamine OH
CH3OH Methyl alcohol OH
CH3SH Methanethiol SH
HCOOH Formic acid OH
HSSSH trisulfane SH
CH3CH2OH Ethanol OH
C2H5Br Ethyl bromide CH3
HNO3 Nitric acid OH
C2H2O2 Ethanedial CHO
HOCH2CN cyanomethanol OH
CH3ONO Methyl nitrite NO
CH2CHCHO Acrolein CHO
CH3COOH Acetic acid OH
CH3OCHO methyl formate CHO
CH3CH2CHO Propanal CHO
CH3CHOHCH3 Isopropyl alcohol OH
ClONO chlorine nitrite NO
FSSF Difluorodisulfane SF
CH2FCHO Fluoroacetaldehyde CHO
CH2ClCHO chloroacetaldehyde CHO
C2H4F2 1,2-difluoroethane CH2F
CH3CHF2 Ethane, 1,1-difluoro- CH3
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
CH2ClCH2CH3 Propane, 1-chloro- CH2Cl
CH3CH2CH2Br n-propyl bromide CH2Br
CHOOCHO diformyl ether CHO
H2SO4 Sulfuric acid OH
H2SO4 Sulfuric acid OH
HCOOC2H5 Ethyl formate HCO
CH2ClCHCl2 1,1,2-trichloroethane CH2Cl
CH2FCH2CH2F 1,3-difluoropropane CH2F
C4H4N2 Succinonitrile CH2CN
C2H4N2O2 Oxalamide CHO
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- CHFCl
CHF2CHF2 1,1,2,2-tetrafluoroethane CHF2
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR CHFCl
CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- CHCl2
C5H4O2 furfural CHO
CF3CHF2 pentafluoroethane CHF2
CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- CClF2
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane CF2Cl