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

List of which barriers to internal rotation calculations are completed at AM1

Species Name Rotor type
B2H4 Diborane(4) D2d BH2
C2H4+ Ethylene cation CH2
CH3CH methylmethylene CH
C2H5 Ethyl radical CH3
C2H6 Ethane CH3
CH3SiH3 methyl silane CH3
Si2H6 disilane SiH3
CH3NH2 methyl amine NH2
CH3PH2 Methyl phosphine PH2
BH3NH3 borane ammonia BH3
CH3NH3+ protonated methylamine CH3
HOCH hydroxycarbene OH
H2O2 Hydrogen peroxide OH
H2O2+ Hydrogen peroxide cation OH
H2S2 Disulfane SH
CH3OH Methyl alcohol OH
CH2CHCH3 Propene CH3
C3H7 n-Propyl radical CH2
C3H8 Propane CH3
C3H8 Propane CH3
CH3NHCH3 Dimethylamine CH3
CH3NHCH3 Dimethylamine CH3
HOCO Hydrocarboxyl radical OH
HNO2 Nitrous acid OH
HCOOH Formic acid OH
CH3CO Acetyl radical CH3
CH2NOH formaldoxime OH
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
C2H5F fluoroethane CH3
CH3CH2Cl Ethyl chloride CH3
C2H5Br Ethyl bromide CH3
CH2CCHCH3 1,2-Butadiene CH3
CH2CHCHCH2 1,3-Butadiene C2H3
CHCCH2CH3 1-Butyne CH3
CH2C(CH3)CH3 1-Propene, 2-methyl- CH3
CH2CHCH2CH3 1-Butene C2H3
CH3CH2CH2CH3 Butane CH2CH3
CH3CH2CH2CH3 Butane CH3
C2H5CN ethyl cyanide CH3
C2H2O2 Ethanedial CHO
CH3ONO Methyl nitrite NO
CH3ONO Methyl nitrite CH3
C3H4O allenol OH
CH2CHCHO Acrolein CHO
CH3COOH Acetic acid OH
CH3COOH Acetic acid CH3
CH3OCHO methyl formate CHO
CH3CHNOH Acetaldoxime OH
CH3CONH2 Acetamide CH3
CH3CONH2 Acetamide NH2
C3H6O Propylene oxide CH3
CH3CH2CHO Propanal CHO
CH3CH2CHO Propanal CHO
CH3COCH3 Acetone CH3 A2
CH3COCH3 Acetone CH3 B1
C2H6O2 1,2-Ethanediol OCCO
C2H6O2 1,2-Ethanediol CCOH
CH3OOCH3 dimethylperoxide CH3O
CH3SOCH3 Dimethyl sulfoxide CH3
CH2SHCH2SH 1,2-Ethanedithiol CC
CH2SHCH2SH 1,2-Ethanedithiol CS
CH3SSCH3 Disulfide, dimethyl SCH3
CH3CHOHCH3 Isopropyl alcohol OH
N2F2 (Z)-Difluorodiazene NF
FOOF Perfluoroperoxide OF
ClSSCl Disulfur dichloride SCl
CH3COF Acetyl fluoride CH3
CH2ClCHO chloroacetaldehyde CHO
CH3COCl Acetyl Chloride CH3
C2H4F2 1,2-difluoroethane CH2F
CH3CHF2 Ethane, 1,1-difluoro- CH3
CH3CHFCl Ethane, 1-chloro-1-fluoro- CH3
CH2ClCH2Cl Ethane, 1,2-dichloro- CH2Cl
CH3CHCl2 Ethane, 1,1-dichloro- CH3
C5H8 1,4-Pentadiene C2H3
C5H8 1,4-Pentadiene C2H3
C5H12 Propane, 2,2-dimethyl- CH3
N2O3 Dinitrogen trioxide NO2
H2SO4 Sulfuric acid OH
H2SO4 Sulfuric acid OH
CH3OCH2CN Methoxyacetonitrile CH3O
H2NCH2COOH Glycine CH2NH2
CH3COOCH3 methyl acetate CH3O
CH3COOCH3 methyl acetate CH3
C3H7NO Propanamide CH2CH3
CH3COCH2CH3 2-Butanone CH2CH3
C4H10O Ethanol, 1,1-dimethyl- OH
FNO3 Fluorine nitrate OF
ClONO2 Chlorine nitrate OCl
CH3CF3 Ethane, 1,1,1-trifluoro- CH3
CH2ClCHCl2 1,1,2-trichloroethane CH2Cl
CH3CCl3 Ethane, 1,1,1-trichloro- CH3
SiCl3CH3 methyltrichlorosilane CH3
SiH3CCl3 (trichloromethyl)silane SiH3
CH2ClCHCHCH3 2-Butene, 1-chloro- CH2Cl
CH3CHClCH2CH3 Butane, 2-chloro- CH2CH3
C6H10 Cyclopentene, 1-methyl- CH3
N2O4 Dinitrogen tetroxide NO2
C2H5NO3 Nitric acid, ethyl ester CH2CH3
B2F4 Diboron tetrafluoride BF2
B2Cl4 Diboron tetrachloride BCl2
C2F4 Tetrafluoroethylene CF2
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- CHClCH3
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- CHClCH3
C6H5CH2 benzyl radical CH2
C6H5CH3 toluene CH3
C5H4O2 furfural CHO
C6H5OH phenol OH
C6H5CHCH2 Styrene C2H3
C2F6 hexafluoroethane CF3
C6H5NO2 Nitrobenzene NO2
C6H5COOH benzoic acid COOH
C12H10 biphenyl C6H5