National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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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Experimental Barriers to Internal Rotation

Click on a name for more details.

Species Name
B2Cl4 Diboron tetrachloride
B2F4 Diboron tetrafluoride
BH3NH3 borane ammonia
C2F6 hexafluoroethane
C2H2O2 Ethanedial
C2H5F fluoroethane
C2H5NO3 Nitric acid, ethyl ester
C2H6 Ethane
C3H4O Methylketene
C3H6O Propylene oxide
C6H5CHCH2 Styrene
C6H5CHO benzaldehyde
C6H5OH phenol
CH2CHCH3 Propene
CH2ClCH2Cl Ethane, 1,2-dichloro-
CH2ClCHCHCH3 2-Butene, 1-chloro-
CH2ClCHO chloroacetaldehyde
CH3CCl3 Ethane, 1,1,1-trichloro-
CH3CF3 Ethane, 1,1,1-trifluoro-
CH3CH2CH2CH3 Butane
CH3CH2CHO Propanal
CH3CH2Cl Ethyl chloride
CH3CH2OH Ethanol
CH3CHF2 Ethane, 1,1-difluoro-
CH3CHO Acetaldehyde
CH3CHOHCH3 Isopropyl alcohol
CH3COCH2CH3 2-Butanone
CH3CONH2 Acetamide
CH3COOH Acetic acid
CH3NH2 methyl amine
CH3OCH2CN Methoxyacetonitrile
CH3OCH3 Dimethyl ether
CH3OH Methyl alcohol
CH3SeH Methane selenol
CH3SiH3 methyl silane
CHCCH2CH3 1-Butyne
ClSSCl Disulfur dichloride
H2NCH2COOH Glycine
H2O2 Hydrogen peroxide
HCOOH Formic acid
N2H4 Hydrazine