National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

List of which barriers to internal rotation calculations are completed at HF /cc-pVDZ

Species Name Rotor type
C2H5 Ethyl radical CH3
H2O2 Hydrogen peroxide OH
H2S2 Disulfane SH
CH2CHCH3 Propene CH3
HNO2 Nitrous acid OH
CH3CHO Acetaldehyde CH3
CH3CH2Cl Ethyl chloride CH3
CH2ClCH2Cl Ethane, 1,2-dichloro- CH2Cl
B2F4 Diboron tetrafluoride BF2