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 | 5.44 | 455 |
1 | 15 | 6.10 | 510 |
1 | 30 | 7.90 | 660 |
1 | 45 | 10.29 | 860 |
1 | 60 | 12.55 | 1049 |
1 | 75 | 13.96 | 1167 |
1 | 90 | 14.02 | 1172 |
1 | 105 | 12.56 | 1050 |
1 | 120 | 9.83 | 822 |
1 | 135 | 6.45 | 539 |
1 | 150 | 3.19 | 267 |
1 | 165 | 0.85 | 71 |
1 | 180 | 0.00 | 0 |
1 | 195 | 0.85 | 71 |
1 | 210 | 3.19 | 267 |
1 | 225 | 6.45 | 539 |
1 | 240 | 9.83 | 822 |
1 | 255 | 12.56 | 1050 |
1 | 270 | 14.02 | 1172 |
1 | 285 | 13.96 | 1167 |
1 | 300 | 12.55 | 1049 |
1 | 315 | 10.29 | 860 |
1 | 330 | 7.90 | 660 |
1 | 345 | 6.10 | 510 |
1 | 360 | 5.44 | 455 |
Atoms in torsion 1 are 3, 1, 4, 5
The rotor type is CH2NH2
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