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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 | -115.412162 |
| Energy at 298.15K | |
| HF Energy | -115.048842 |
| Nuclear repulsion energy | 40.281831 |
| 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' | 3921 | 3687 | 25.73 | |||
| 2 | A' | 3183 | 2993 | 33.86 | |||
| 3 | A' | 3050 | 2868 | 54.22 | |||
| 4 | A' | 1525 | 1434 | 3.38 | |||
| 5 | A' | 1503 | 1413 | 8.63 | |||
| 6 | A' | 1422 | 1337 | 31.07 | |||
| 7 | A' | 1131 | 1064 | 40.83 | |||
| 8 | A' | 1092 | 1027 | 64.84 | |||
| 9 | A" | 3110 | 2924 | 76.17 | |||
| 10 | A" | 1507 | 1417 | 1.63 | |||
| 11 | A" | 1189 | 1118 | 1.81 | |||
| 12 | A" | 346 | 325 | 113.50 |
| A | B | C |
|---|---|---|
| 4.21666 | 0.83109 | 0.80126 |
Point Group is Cs