National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
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XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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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.
Click on heading to sort.

Hill	Species	Name	Approx. rotor type	Barrier