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