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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 | -115.676600 |
| Energy at 298.15K | |
| HF Energy | -115.539066 |
| Nuclear repulsion energy | 40.344460 |
| 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' | 3881 | 3881 | 34.06 | 68.95 | 0.21 | 0.35 |
| 2 | A' | 3146 | 3146 | 23.53 | 60.34 | 0.52 | 0.68 |
| 3 | A' | 3025 | 3025 | 59.70 | 147.13 | 0.03 | 0.05 |
| 4 | A' | 1528 | 1528 | 5.23 | 5.83 | 0.74 | 0.85 |
| 5 | A' | 1494 | 1494 | 3.37 | 0.70 | 0.26 | 0.42 |
| 6 | A' | 1376 | 1376 | 23.34 | 1.24 | 0.62 | 0.77 |
| 7 | A' | 1085 | 1085 | 0.85 | 5.56 | 0.24 | 0.39 |
| 8 | A' | 1054 | 1054 | 120.91 | 3.17 | 0.20 | 0.34 |
| 9 | A" | 3080 | 3080 | 49.89 | 64.06 | 0.75 | 0.86 |
| 10 | A" | 1517 | 1517 | 3.06 | 5.44 | 0.75 | 0.86 |
| 11 | A" | 1185 | 1185 | 0.49 | 1.33 | 0.75 | 0.86 |
| 12 | A" | 290 | 290 | 109.94 | 0.69 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.30457 | 0.82744 | 0.79890 |
Point Group is Cs