Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Experimental > Energy > Internal Rotation |
torsion index | Angle | Energy (kJ mol-1) | Energy (cm-1) |
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1 | 0 | 0.00 | 0 |
1 | 78.18 | 14.47 | 1210 |
1 | 135.99 | 5.77 | 482 |
1 | 180 | 9.50 | 794 |
Atoms in torsion 1 are 1, 2, 3, 4
The rotor type is CHO
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