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 | -111.597323 |
Energy at 298.15K | -111.602762 |
HF Energy | -111.199786 |
Nuclear repulsion energy | 41.240129 |
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 | 3567 | 3455 | 0.99 | |||
2 | A | 3471 | 3363 | 3.59 | |||
3 | A | 1682 | 1630 | 9.48 | |||
4 | A | 1345 | 1303 | 5.51 | |||
5 | A | 1120 | 1085 | 13.12 | |||
6 | A | 860 | 833 | 42.21 | |||
7 | A | 415 | 402 | 39.27 | |||
8 | B | 3570 | 3458 | 1.51 | |||
9 | B | 3460 | 3352 | 8.61 | |||
10 | B | 1668 | 1616 | 12.05 | |||
11 | B | 1306 | 1265 | 6.93 | |||
12 | B | 1027 | 995 | 106.16 |