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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 | 5.41 | 452 |
| 1 | 15 | 4.70 | 393 |
| 1 | 30 | 3.00 | 251 |
| 1 | 45 | 1.28 | 107 |
| 1 | 60 | 0.52 | 43 |
| 1 | 75 | 1.13 | 94 |
| 1 | 90 | 2.71 | 227 |
| 1 | 105 | 4.29 | 359 |
| 1 | 120 | 4.90 | 410 |
| 1 | 135 | 4.14 | 346 |
| 1 | 150 | 2.41 | 202 |
| 1 | 165 | 0.70 | 59 |
| 1 | 180 | 0.00 | 0 |
| 1 | 195 | 0.70 | 59 |
| 1 | 210 | 2.41 | 202 |
| 1 | 225 | 4.14 | 346 |
| 1 | 240 | 4.90 | 410 |
| 1 | 255 | 4.29 | 359 |
| 1 | 270 | 2.71 | 227 |
| 1 | 285 | 1.13 | 94 |
| 1 | 300 | 0.52 | 43 |
| 1 | 315 | 1.28 | 107 |
| 1 | 330 | 3.00 | 251 |
| 1 | 345 | 4.70 | 393 |
| 1 | 360 | 5.41 | 452 |
| 2 | 0 | 15.92 | 1331 |
| 2 | 15 | 13.59 | 1136 |
| 2 | 30 | 7.96 | 665 |
| 2 | 45 | 2.33 | 195 |
| 2 | 60 | 0.00 | 0 |
| 2 | 75 | 2.33 | 195 |
| 2 | 90 | 7.96 | 665 |
| 2 | 105 | 13.59 | 1136 |
| 2 | 120 | 15.92 | 1331 |
| 2 | 135 | 13.59 | 1136 |
| 2 | 150 | 7.96 | 665 |
| 2 | 165 | 2.33 | 195 |
| 2 | 180 | 0.00 | 0 |
| 2 | 195 | 2.33 | 195 |
| 2 | 210 | 7.96 | 665 |
| 2 | 225 | 13.59 | 1136 |
| 2 | 240 | 15.92 | 1331 |
| 2 | 255 | 13.59 | 1136 |
| 2 | 270 | 7.96 | 665 |
| 2 | 285 | 2.33 | 195 |
| 2 | 300 | 0.00 | 0 |
| 2 | 315 | 2.33 | 195 |
| 2 | 330 | 7.96 | 665 |
| 2 | 345 | 13.59 | 1136 |
| 2 | 360 | 15.92 | 1331 |
Atoms in torsion 1 are 1, 2, 3, 4
The rotor type is OH
Atoms in torsion 2 are 3, 2, 1, 5
The rotor type is CH3
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