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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 | -114.164044 |
| Energy at 298.15K | |
| HF Energy | -114.164044 |
| Nuclear repulsion energy | 39.291469 |
| 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' | 3799 | 3799 | 38.12 | 38.81 | 0.29 | 0.45 |
| 2 | A' | 3469 | 3469 | 1.65 | 28.63 | 0.69 | 0.81 |
| 3 | A' | 3262 | 3262 | 13.36 | 39.88 | 0.03 | 0.06 |
| 4 | A' | 1698 | 1698 | 2.92 | 17.05 | 0.75 | 0.86 |
| 5 | A' | 1626 | 1626 | 1.44 | 3.78 | 0.74 | 0.85 |
| 6 | A' | 1603 | 1603 | 11.54 | 8.82 | 0.70 | 0.83 |
| 7 | A' | 1187 | 1187 | 0.47 | 6.52 | 0.39 | 0.56 |
| 8 | A' | 1107 | 1107 | 21.36 | 0.51 | 0.66 | 0.80 |
| 9 | A" | 3403 | 3403 | 14.73 | 27.50 | 0.75 | 0.86 |
| 10 | A" | 1678 | 1678 | 3.29 | 16.21 | 0.75 | 0.86 |
| 11 | A" | 1200 | 1200 | 1.12 | 4.66 | 0.75 | 0.86 |
| 12 | A" | 403 | 403 | 65.43 | 6.02 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.04419 | 0.79250 | 0.75958 |
Point Group is Cs