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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 | -115.578427 |
| Energy at 298.15K | |
| HF Energy | -115.578427 |
| Nuclear repulsion energy | 40.036777 |
| 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' | 3719 | 3668 | 9.38 | 80.73 | 0.28 | 0.44 |
| 2 | A' | 3058 | 3016 | 30.79 | 71.01 | 0.52 | 0.69 |
| 3 | A' | 2912 | 2872 | 69.05 | 129.48 | 0.06 | 0.11 |
| 4 | A' | 1479 | 1459 | 4.29 | 21.19 | 0.73 | 0.84 |
| 5 | A' | 1449 | 1429 | 6.28 | 10.76 | 0.67 | 0.80 |
| 6 | A' | 1351 | 1333 | 23.75 | 3.76 | 0.75 | 0.85 |
| 7 | A' | 1073 | 1058 | 8.70 | 6.63 | 0.45 | 0.62 |
| 8 | A' | 1031 | 1017 | 108.03 | 0.57 | 0.73 | 0.85 |
| 9 | A" | 2958 | 2918 | 82.59 | 73.26 | 0.75 | 0.86 |
| 10 | A" | 1457 | 1437 | 1.59 | 22.98 | 0.75 | 0.86 |
| 11 | A" | 1141 | 1125 | 0.10 | 8.25 | 0.75 | 0.86 |
| 12 | A" | 341 | 336 | 120.26 | 4.46 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.19173 | 0.82027 | 0.79062 |
Point Group is Cs