return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Experimental Barriers to Internal Rotation


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Species Name
CH3SeH Methane selenol
H2NCH2COOH Glycine
CH3CONH2 Acetamide
CH3CH2OH Ethanol
HCOOH Formic acid
CH3COOH Acetic acid
CH3OH Methyl alcohol
CH3CHOHCH3 Isopropyl alcohol
CH3CCl3 Ethane, 1,1,1-trichloro-
C2H6 Ethane
CH3NH2 methyl amine
CH3CH2Cl Ethyl chloride
CH3CHO Acetaldehyde
CH3CHF2 Ethane, 1,1-difluoro-
C3H6O Propylene oxide
C2F6 hexafluoroethane
CH3COCH2CH3 2-Butanone
C6H5CHCH2 Styrene
C6H5CHO benzaldehyde
CH3CH2CH2CH3 Butane
CHCCH2CH3 1-Butyne
CH2ClCH2Cl Ethane, 1,2-dichloro-
C2H2O2 Ethanedial
C6H5OH phenol
CH2CHCH3 Propene
CH3OCH3 Dimethyl ether
CH3CH2CHO Propanal
N2H4 Hydrazine
C2H5F fluoroethane
CH3CF3 Ethane, 1,1,1-trifluoro-
CH2ClCHCHCH3 2-Butene, 1-chloro-
C2H5NO3 Nitric acid, ethyl ester
CH3SiH3 methyl silane
CH3OCH2CN Methoxyacetonitrile
C3H4O Methylketene
H2O2 Hydrogen peroxide
S2Cl2 Disulfur dichloride
B2Cl4 Diboron tetrachloride
BH3NH3 borane ammonia
B2F4 Diboron tetrafluoride