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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -132.328015 |
| Energy at 298.15K | -132.331018 |
| HF Energy | -131.845331 |
| Nuclear repulsion energy | 62.874990 |
| 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' | 3233 | 3101 | ||||
| 2 | A' | 3124 | 2996 | ||||
| 3 | A' | 1675 | 1607 | ||||
| 4 | A' | 1497 | 1435 | ||||
| 5 | A' | 1305 | 1252 | ||||
| 6 | A' | 1028 | 986 | ||||
| 7 | A' | 985 | 944 | ||||
| 8 | A' | 657 | 630 | ||||
| 9 | A" | 3222 | 3090 | ||||
| 10 | A" | 1095 | 1050 | ||||
| 11 | A" | 968 | 928 | ||||
| 12 | A" | 759 | 728 |
| A | B | C |
|---|---|---|
| 1.15363 | 0.72715 | 0.49167 |
Point Group is Cs