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 | 45.27 | 3784 |
1 | 15 | 40.63 | 3397 |
1 | 30 | 28.97 | 2422 |
1 | 45 | 15.77 | 1318 |
1 | 60 | 6.78 | 567 |
1 | 71 | 4.77 | 398 |
1 | 75 | 5.01 | 419 |
1 | 90 | 9.34 | 780 |
1 | 105 | 15.45 | 1292 |
1 | 120 | 18.55 | 1551 |
1 | 121.2 | 18.57 | 1553 |
1 | 135 | 16.20 | 1354 |
1 | 150 | 9.63 | 805 |
1 | 165 | 2.84 | 238 |
1 | 180 | 0.00 | 0 |
1 | 195 | 2.84 | 238 |
1 | 210 | 9.63 | 805 |
1 | 225 | 16.20 | 1354 |
1 | 238.8 | 18.57 | 1553 |
1 | 240 | 18.55 | 1551 |
1 | 255 | 15.45 | 1292 |
1 | 270 | 9.34 | 780 |
1 | 285 | 5.01 | 419 |
1 | 289 | 4.77 | 398 |
1 | 300 | 6.78 | 567 |
1 | 315 | 15.77 | 1318 |
1 | 330 | 28.97 | 2422 |
1 | 345 | 40.63 | 3397 |
1 | 360 | 45.27 | 3784 |
Atoms in torsion 1 are 3, 1, 2, 4
The rotor type is CH2Cl
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