National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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II.B.6.

Experimental Barriers to Internal Rotation for CH3CCl3 (Ethane, 1,1,1-trichloro-)

torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 23.01 1924
1 15 19.66 1643
1 30 11.54 965
1 45 3.39 283
1 60 0.00 0
1 75 3.39 283
1 90 11.54 965
1 105 19.66 1643
1 120 23.01 1924
1 135 19.66 1643
1 150 11.54 965
1 165 3.39 283
1 180 0.00 0
1 195 3.39 283
1 210 11.54 965
1 225 19.66 1643
1 240 23.01 1924
1 255 19.66 1643
1 270 11.54 965
1 285 3.39 283
1 300 0.00 0
1 315 3.39 283
1 330 11.54 965
1 345 19.66 1643
1 360 23.01 1924

Atoms in torsion 1 are 3, 1, 2, 6
The rotor type is CH3

picture of Ethane, 1,1,1-trichloro-

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