National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IIExperimental data
IIICalculated data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.3.a.

Calculated Barriers to Internal Rotation or Inversion

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

Species with internal rotation data. The listed barrier is from computations at HF/6-31G* and represents the maximum barrier. Barrier is in kJ mol-1.
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Hill Species Name Approx. rotor type Barrier