return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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List of which barriers to internal rotation calculations are completed at DREIDING

Species Name Rotor type
C2H4 Ethylene CH2
C2H6 Ethane CH3
CH3SiH3 methyl silane CH3
Si2H6 disilane SiH3
CH3NH2 methyl amine NH2
CH3PH2 Methyl phosphine PH2
H2O2 Hydrogen peroxide OH
H2S2 Disulfane SH
CH3OH Methyl alcohol OH
CH2CHCH3 Propene CH3
C3H8 Propane CH3
HNO2 Nitrous acid OH
HCOOH Formic acid OH
CH3CHO Acetaldehyde CH3
CH3CHS Thioacetaldehyde CH3
CH3CH2OH Ethanol OH
CH3CH2OH Ethanol CH3
CH2CCHCH3 1,2-Butadiene CH3
CH2CHCHCH2 1,3-Butadiene C2H3
CHCCH2CH3 1-Butyne CH3
CH3CH2CH2CH3 Butane CH2CH3
CH3CH2CH2CH3 Butane CH3
CH3CHOHCH3 Isopropyl alcohol OH
CH3COCl Acetyl Chloride CH3
H2NCH2COOH Glycine CH2NH2
C4H10O Ethanol, 1,1-dimethyl- OH
C6H5CHCH2 Styrene C2H3