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List of which barriers to internal rotation calculations are completed at wB97X-D /6-31G*

Species Name Rotor type
BH3NH3 borane ammonia BH3
H2O2 Hydrogen peroxide OH
H2O2+ Hydrogen peroxide cation OH
HOSH hydrogen thioperoxide OH
O3H+ protonated ozone OH
HSSSH trisulfane SH
CH3CHO Acetaldehyde CH3
CH3CH2OH Ethanol OH
CH3CH2SH ethanethiol SH
CH2FOH fluoromethanol OH
C2H5F fluoroethane CH3
CH3CH2CH2CH3 Butane CH2CH3
C2H2O2 Ethanedial CHO
CH3ONO Methyl nitrite NO
CH2CHCHO Acrolein CHO
CHOCH2OH hydroxy acetaldehyde OH
CH3CH2CHO Propanal CHO
C2H6O2 1,2-Ethanediol OCCO
C3H7OH 1-Propanol OH
C3H7OH 1-Propanol OH
C3H7SH 1-Propanethiol SH
FONO Nitrosyl hypofluorite NO
ClONO chlorine nitrite NO
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
CH2ClCH2CH3 Propane, 1-chloro- CH2Cl
CH3CH2CH2Br n-propyl bromide CH2Br
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
CF3CHF2 pentafluoroethane CHF2
CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- CClF2
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane CF2Cl
CH3COC6H5 acetophenone COCH3