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 | 7.07 | 591 |
1 | 15 | 6.06 | 506 |
1 | 30 | 3.57 | 299 |
1 | 45 | 1.05 | 88 |
1 | 60 | 0.00 | 0 |
1 | 75 | 1.05 | 88 |
1 | 90 | 3.57 | 299 |
1 | 105 | 6.06 | 506 |
1 | 120 | 7.07 | 591 |
1 | 135 | 6.06 | 506 |
1 | 150 | 3.57 | 299 |
1 | 165 | 1.05 | 88 |
1 | 180 | 0.00 | 0 |
1 | 195 | 1.05 | 88 |
1 | 210 | 3.57 | 299 |
1 | 225 | 6.06 | 506 |
1 | 240 | 7.07 | 591 |
1 | 255 | 6.06 | 506 |
1 | 270 | 3.57 | 299 |
1 | 285 | 1.05 | 88 |
1 | 300 | 0.00 | 0 |
1 | 315 | 1.05 | 88 |
1 | 330 | 3.57 | 299 |
1 | 345 | 6.06 | 506 |
1 | 360 | 7.07 | 591 |
Atoms in torsion 1 are 3, 1, 2, 6
The rotor type is CH3
Got a better number? Please email us at
cccbdb@nist.gov