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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 | -115.529987 |
| Energy at 298.15K | |
| HF Energy | -115.092190 |
| Nuclear repulsion energy | 40.295574 |
| 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' | 3860 | 3860 | 39.18 | 71.73 | 0.15 | 0.26 |
| 2 | A' | 3184 | 3184 | 18.53 | 53.66 | 0.56 | 0.72 |
| 3 | A' | 3054 | 3054 | 53.44 | 166.98 | 0.02 | 0.03 |
| 4 | A' | 1535 | 1535 | 5.17 | 4.69 | 0.74 | 0.85 |
| 5 | A' | 1492 | 1492 | 3.46 | 0.62 | 0.21 | 0.34 |
| 6 | A' | 1373 | 1373 | 20.82 | 1.25 | 0.39 | 0.57 |
| 7 | A' | 1089 | 1089 | 1.45 | 6.81 | 0.18 | 0.31 |
| 8 | A' | 1058 | 1058 | 116.99 | 2.40 | 0.20 | 0.33 |
| 9 | A" | 3125 | 3125 | 39.18 | 55.60 | 0.75 | 0.86 |
| 10 | A" | 1525 | 1525 | 2.98 | 4.52 | 0.75 | 0.86 |
| 11 | A" | 1184 | 1184 | 0.44 | 0.88 | 0.75 | 0.86 |
| 12 | A" | 290 | 290 | 103.36 | 0.60 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.28939 | 0.82573 | 0.79678 |
Point Group is Cs