Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A' |
1 | 2 | no | C2V | 2B1 |
hartrees | |
---|---|
Energy at 0K | -498.726404 |
Energy at 298.15K | |
HF Energy | -498.460687 |
Nuclear repulsion energy | 45.196857 |
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' | 3222 | 3043 | 7.62 | |||
2 | A' | 1471 | 1389 | 14.51 | |||
3 | A' | 868 | 820 | 32.92 | |||
4 | A' | 228 | 215 | 78.78 | |||
5 | A" | 3366 | 3179 | 0.59 | |||
6 | A" | 1037 | 979 | 0.12 |