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Release 17bSeptember 2015
NIST Standard Reference Database 101
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II.B.6.

Experimental Barriers to Internal Rotation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

Data from:
1993Dur/Cos:257
Durig, Costner, Wang, Frierson, and Durig. Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment and ab initio calculations of trans-1-chloro-2-butene. J. Mol. Struct. Vol. 300. pgs. 25y-279.
V1=-371, V2=-103, V3=622, V4=123, V6=-20 cm-1
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 3.20 268
1 15 4.38 366
1 30 7.18 600
1 45 9.64 806
1 53 10.06 841
1 60 9.71 812
1 75 7.01 586
1 90 3.23 270
1 105 0.60 50
1 116.4 0.00 0
1 120 0.05 5
1 135 1.24 104
1 150 3.34 279
1 165 5.36 448
1 180 6.21 519
1 195 5.36 448
1 210 3.34 279
1 225 1.24 104
1 240 0.05 5
1 243.6 0.00 0
1 255 0.60 50
1 270 3.23 270
1 285 7.01 586
1 300 9.71 812
1 307 10.06 841
1 315 9.64 806
1 330 7.18 600
1 345 4.38 366
1 360 3.20 268

Atoms in torsion 1 are 7, 5, 10, 11
The rotor type is CH2Cl

picture of 2-Butene, 1-chloro-

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