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 | 2.50 | 209 |
1 | 15 | 2.33 | 195 |
1 | 30 | 1.87 | 156 |
1 | 45 | 1.23 | 102 |
1 | 60 | 0.60 | 50 |
1 | 75 | 0.19 | 16 |
1 | 85.1 | 0.11 | 10 |
1 | 90 | 0.13 | 11 |
1 | 105 | 0.33 | 28 |
1 | 120 | 0.57 | 47 |
1 | 130 | 0.63 | 52 |
1 | 135 | 0.61 | 51 |
1 | 150 | 0.41 | 34 |
1 | 165 | 0.13 | 11 |
1 | 180 | 0.00 | 0 |
1 | 195 | 0.13 | 11 |
1 | 210 | 0.41 | 34 |
1 | 225 | 0.61 | 51 |
1 | 230 | 0.63 | 52 |
1 | 240 | 0.57 | 47 |
1 | 255 | 0.33 | 28 |
1 | 270 | 0.13 | 11 |
1 | 274.9 | 0.11 | 10 |
1 | 285 | 0.19 | 16 |
1 | 300 | 0.60 | 50 |
1 | 315 | 1.23 | 102 |
1 | 330 | 1.87 | 156 |
1 | 345 | 2.33 | 195 |
1 | 360 | 2.50 | 209 |
Atoms in torsion 1 are 1, 2, 5, 6
The rotor type is CH2CH3
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