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 | 19.02 | 1590 |
1 | 15 | 7.14 | 597 |
1 | 30 | 0.00 | 0 |
1 | 45 | 32.87 | 2748 |
1 | 60 | 95.77 | 8006 |
1 | 75 | 175.38 | 14660 |
1 | 90 | 289.52 | 24202 |
1 | 105 | 426.07 | 35617 |
1 | 120 | 505.77 | 42279 |
1 | 135 | 469.16 | 39219 |
1 | 150 | 358.53 | 29971 |
1 | 165 | 263.49 | 22026 |
1 | 180 | 230.02 | 19228 |
1 | 195 | 263.49 | 22026 |
1 | 210 | 358.53 | 29971 |
1 | 225 | 469.16 | 39219 |
1 | 240 | 505.77 | 42279 |
1 | 255 | 426.07 | 35617 |
1 | 270 | 289.52 | 24202 |
1 | 285 | 175.38 | 14660 |
1 | 300 | 95.77 | 8006 |
1 | 315 | 32.87 | 2748 |
1 | 330 | 0.00 | 0 |
1 | 345 | 7.14 | 597 |
1 | 360 | 19.02 | 1590 |
Atoms in torsion 1 are 3, 1, 2, 4
The rotor type is CHO
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