Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -1716.449531 |
Energy at 298.15K | -1716.449564 |
Nuclear repulsion energy | 306.378474 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 456 | 436 | 3.29 | |||
2 | A | 399 | 382 | 23.60 | |||
3 | A | 162 | 155 | 0.22 | |||
4 | A | 78 | 75 | 0.59 | |||
5 | B | 400 | 383 | 71.63 | |||
6 | B | 190 | 182 | 4.27 |