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
XIII	Vibrations
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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The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

III.F.1. (I.A.4.)

List of which barriers to internal rotation calculations are completed at DREIDING

Species	Name	Rotor type
C2H4	Ethylene	CH2
C2H6	Ethane	CH3
CH3SiH3	methyl silane	CH3
Si2H6	disilane	SiH3
CH3NH2	methyl amine	NH2
CH3PH2	Methyl phosphine	PH2
H2O2	Hydrogen peroxide	OH
H2S2	Disulfane	SH
CH3OH	Methyl alcohol	OH
CH2CHCH3	Propene	CH3
C3H8	Propane	CH3
HNO2	Nitrous acid	OH
HCOOH	Formic acid	OH
CH3CHO	Acetaldehyde	CH3
CH3CHS	Thioacetaldehyde	CH3
CH3CH2OH	Ethanol	OH
CH3CH2OH	Ethanol	CH3
CH2CCHCH3	1,2-Butadiene	CH3
CH2CHCHCH2	1,3-Butadiene	C2H3
CHCCH2CH3	1-Butyne	CH3
CH3CH2CH2CH3	Butane	CH2CH3
CH3CH2CH2CH3	Butane	CH3
CH3CHOHCH3	Isopropyl alcohol	OH
CH3COCl	Acetyl Chloride	CH3
H2NCH2COOH	Glycine	CH2NH2
C4H10O	Ethanol, 1,1-dimethyl-	OH
C6H5CHCH2	Styrene	C2H3