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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Experimental Barriers to Internal Rotation for CH3NH2+ (methyl amine cation)

torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 180 8.27 691

Atoms in torsion 1 are 3, 1, 2, 6
The rotor type is NH2
torsion dihedral is 3 1 2 (bisector of 6-2-7)

picture of methyl amine cation

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