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 | 0.00 | 0 |
1 | 15 | 0.72 | 60 |
1 | 30 | 2.46 | 205 |
1 | 45 | 4.20 | 351 |
1 | 60 | 4.92 | 411 |
1 | 75 | 4.20 | 351 |
1 | 90 | 2.46 | 205 |
1 | 105 | 0.72 | 60 |
1 | 120 | 0.00 | 0 |
1 | 135 | 0.72 | 60 |
1 | 150 | 2.46 | 205 |
1 | 165 | 4.20 | 351 |
1 | 180 | 4.92 | 411 |
1 | 195 | 4.20 | 351 |
1 | 210 | 2.46 | 205 |
1 | 225 | 0.72 | 60 |
1 | 240 | 0.00 | 0 |
1 | 255 | 0.72 | 60 |
1 | 270 | 2.46 | 205 |
1 | 285 | 4.20 | 351 |
1 | 300 | 4.92 | 411 |
1 | 315 | 4.20 | 351 |
1 | 330 | 2.46 | 205 |
1 | 345 | 0.72 | 60 |
1 | 360 | 0.00 | 0 |
Atoms in torsion 1 are 1, 2, 3, 6
The rotor type is CH3
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