National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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II.B.6.

Experimental Barriers to Internal Rotation for CHCCH2CH3 (1-Butyne)

Data from:
1989Gui/Dur:101
GA Guirgis, JR Durig, S Bell "Torsional Transitions and Barrier to Internal rotation of 1-butyne" J. Mol. Struct. 196 (1989) 101-111
V3=1059.5, V6=-30.2 cm-1
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 0.00 0
1 15 1.68 140
1 30 5.98 500
1 45 10.64 889
1 60 12.67 1059
1 75 10.64 889
1 90 5.98 500
1 105 1.68 140
1 120 0.00 0
1 135 1.68 140
1 150 5.98 500
1 165 10.64 889
1 180 12.67 1059
1 195 10.64 889
1 210 5.98 500
1 225 1.68 140
1 240 0.00 0
1 255 1.68 140
1 270 5.98 500
1 285 10.64 889
1 300 12.67 1059
1 315 10.64 889
1 330 5.98 500
1 345 1.68 140
1 360 0.00 0

Atoms in torsion 1 are 3, 4, 7, 10
The rotor type is CH3

picture of 1-Butyne

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