Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Experimental > Energy > Internal Rotation |
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
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