National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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Comparison of Barriers to Internal Rotation

Please enter the chemical formula or click on an entry below.

Species with both experimental and calculated internal rotation data.

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