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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 | -115.465094 |
| Energy at 298.15K | |
| HF Energy | -115.086864 |
| Nuclear repulsion energy | 40.415847 |
| 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' | 3949 | 3693 | 25.11 | |||
| 2 | A' | 3195 | 2988 | 30.14 | |||
| 3 | A' | 3070 | 2871 | 52.77 | |||
| 4 | A' | 1547 | 1447 | 6.84 | |||
| 5 | A' | 1532 | 1433 | 5.57 | |||
| 6 | A' | 1413 | 1322 | 24.09 | |||
| 7 | A' | 1117 | 1045 | 8.99 | |||
| 8 | A' | 1094 | 1023 | 106.09 | |||
| 9 | A" | 3129 | 2926 | 62.80 | |||
| 10 | A" | 1522 | 1423 | 1.60 | |||
| 11 | A" | 1213 | 1135 | 1.56 | |||
| 12 | A" | 330 | 309 | 131.25 |
| A | B | C |
|---|---|---|
| 4.29512 | 0.83209 | 0.80275 |
Point Group is Cs