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List of which barriers to internal rotation calculations are completed at MP2 /cc-pVTZ

Species Name Rotor type
C2H4+ Ethylene cation CH2
CH3CH methylmethylene CH
C2H6 Ethane CH3
CH3SiH3 methyl silane CH3
Si2H6 disilane SiH3
N2H4 Hydrazine NH2
BH3PH3 borane phosphine BH3
BH3NH3 borane ammonia BH3
CH3NH3+ protonated methylamine CH3
HOCH hydroxycarbene OH
H2O2 Hydrogen peroxide OH
H2O2+ Hydrogen peroxide cation OH
HOSH hydrogen thioperoxide OH
H2S2 Disulfane SH
NH2OH hydroxylamine OH
CH3OH Methyl alcohol OH
CH3OH+ Methyl alcohol cation OH
CH3SH Methanethiol SH
CH3SeH Methane selenol SeH
CH2CHCH3 Propene CH3
NH2CN cyanamide NH2 wag
CH3NHCH3 Dimethylamine CH3
CH3NHCH3 Dimethylamine CH3
HOCO Hydrocarboxyl radical OH
HNO2 Nitrous acid OH
HCOOH Formic acid OH
HSSSH trisulfane SH
CHONH2 formamide NH2
CH3OO methylperoxy radical CH3
CH2CHOH ethenol OH
CH3CHO Acetaldehyde CH3
CH3CHS Thioacetaldehyde CH3
CH3OOH Methyl peroxide OH
CH3OOH Methyl peroxide CH3
CH3CH2O Ethoxy radical CH3
CH3CH2OH Ethanol OH
CH3CH2OH Ethanol CH3
CH3OCH3 Dimethyl ether CH3
CH3OCH3 Dimethyl ether CH3
CH3CH2SH ethanethiol CH3
CH3CH2SH ethanethiol SH
CH3SCH3 Dimethyl sulfide CH3
HOClO Chlorous acid OClOH
CH2FOH fluoromethanol OH
C2H5F fluoroethane CH3
CH3CH2Cl Ethyl chloride CH3
C2H5Br Ethyl bromide CH3
CH2CCHCH3 1,2-Butadiene CH3
CH2CHCHCH2 1,3-Butadiene C2H3
CH3CH2CH2CH3 Butane CH2CH3
C2H5CN ethyl cyanide CH3
NH2CH2CH2CH3 1-Propanamine NH2
ONNO NO dimer NO
ONNO NO dimer NO
HNO3 Nitric acid OH
C2H2O2 Ethanedial CHO
HOCH2CN cyanomethanol OH
CH3COO- acetate anion CH3
CH3ONO Methyl nitrite NO
C3H4O allenol OH
C3H4O Methylketene CH3
CH2CHCHO Acrolein CHO
CH3COOH Acetic acid OH
CH3OCHO methyl formate CH3
CH3OCHO methyl formate CHO
CHOCH2OH hydroxy acetaldehyde CHO
CH3CHNOH Acetaldoxime OH
C3H6O Propylene oxide CH3
CH3CH2CHO Propanal CHO
C2H6O2 1,2-Ethanediol CCOH
C2H6O2 1,2-Ethanediol OCCO
C3H7OH 1-Propanol CH2CH3
C3H7OH 1-Propanol OH
C3H7OH 1-Propanol OH
C3H7OH 1-Propanol OH
C3H7OH 1-Propanol OH
CH3CHOHCH3 Isopropyl alcohol OH
C3H7SH 1-Propanethiol SH
FONO Nitrosyl hypofluorite NO
ClONO chlorine nitrite NO
FOOF Perfluoroperoxide OF
ClOOCl Dichlorine dioxide OCl
FSSF Difluorodisulfane SF
HClO3 Chloric Acid OH
CH2FCHO Fluoroacetaldehyde CHO
CH3COF Acetyl fluoride CH3
CH2ClCHO chloroacetaldehyde CHO
CH3COCl Acetyl Chloride CH3
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
CH2CHCH2F Allyl Fluoride CH2F
CH2FCH2CH3 1-Fluoropropane CH2F
CH2ClCH2CH3 Propane, 1-chloro- CH2Cl
CH3CH2CH2Br n-propyl bromide CH2Br
N2O3 Dinitrogen trioxide NO2
CH3CH2CH2CN Butanenitrile C2H5
HOONO2 peroxy nitric acid OH
CHOOCHO diformyl ether CHO
H2SO4 Sulfuric acid OH
H2SO4 Sulfuric acid OH
CH2CHOCHCH2 Vinyl ether C2H3
CH2CHOCHCH2 Vinyl ether C2H3
HCOOC2H5 Ethyl formate HCO
C3H7NO Propanamide CH2CH3
FNO3 Fluorine nitrate OF
CHCl2CHO dichloroacetaldehyde CHO
CH3CF3 Ethane, 1,1,1-trifluoro- CH3
CHF2CH2F Ethane, 1,1,2-trifluoro CH2F
CH2ClCHCl2 1,1,2-trichloroethane CH2Cl
CHCl2CH2CH3 1,1-dichloropropane CHCl2
CH3CHFCH2CH3 2-fluorobutane C2H5
C6H6 Hexa-1,5-diene-3-yne C2H3
C4H4N2 Succinonitrile CH2CN
N2O4 Dinitrogen tetroxide NO2
C2H4N2O2 Oxalamide CHO
B2F4 Diboron tetrafluoride BF2
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
C6H5NH2 aniline NH2
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