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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 | -115.099827 |
| Energy at 298.15K | |
| HF Energy | -115.099827 |
| Nuclear repulsion energy | 40.878372 |
| 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' | 4178 | 4178 | 55.22 | |||
| 2 | A' | 3246 | 3246 | 42.91 | |||
| 3 | A' | 3141 | 3141 | 67.85 | |||
| 4 | A' | 1631 | 1631 | 4.34 | |||
| 5 | A' | 1610 | 1610 | 5.78 | |||
| 6 | A' | 1481 | 1481 | 38.60 | |||
| 7 | A' | 1171 | 1171 | 71.46 | |||
| 8 | A' | 1154 | 1154 | 73.99 | |||
| 9 | A" | 3184 | 3184 | 78.58 | |||
| 10 | A" | 1621 | 1621 | 2.26 | |||
| 11 | A" | 1281 | 1281 | 2.62 | |||
| 12 | A" | 313 | 313 | 123.05 |
| A | B | C |
|---|---|---|
| 4.40617 | 0.84976 | 0.82132 |
Point Group is Cs