National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 21August 2020
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.A.5.

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