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II.B.6.

Experimental Barriers to Internal Rotation for CH3CH2CH2CH3 (Butane)

Data from:
1995Her/Vek:578
WA Herrebout, BJ van der Veken, A Wang, JR Durig "Enthalpy Difference between Conformers of n-Butane and the Potential Function Governing Conformational Interchange" J. Phys. Chem. 1995, 99, 578-585
V1=242, V2=43, V3=1146, V4=40, V5=-6, V6=-36 cm-1
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 16.56 1384
1 15 14.46 1209
1 30 9.62 804
1 45 4.99 417
1 60 2.86 239
1 62 2.83 237
1 75 4.15 347
1 90 8.36 699
1 105 13.18 1102
1 119.2 15.19 1270
1 120 15.18 1269
1 135 12.60 1054
1 150 7.05 589
1 165 1.97 165
1 180 0.00 0
1 195 1.97 165
1 210 7.05 589
1 225 12.60 1054
1 240 15.18 1269
1 240.8 15.19 1270
1 255 13.18 1102
1 270 8.36 699
1 285 4.15 347
1 298 2.83 237
1 300 2.86 239
1 315 4.99 417
1 330 9.62 804
1 345 14.46 1209
1 360 16.56 1384

Atoms in torsion 1 are 3, 1, 2, 4
The rotor type is CH2CH3

picture of Butane

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