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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 | -115.677145 |
| Energy at 298.15K | |
| HF Energy | -115.677145 |
| Nuclear repulsion energy | 40.396627 |
| 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' | 3863 | 3664 | 20.10 | 72.76 | 0.30 | 0.46 |
| 2 | A' | 3160 | 2997 | 34.00 | 70.91 | 0.55 | 0.71 |
| 3 | A' | 3017 | 2861 | 61.67 | 122.07 | 0.06 | 0.12 |
| 4 | A' | 1550 | 1470 | 4.08 | 20.60 | 0.73 | 0.85 |
| 5 | A' | 1522 | 1444 | 6.13 | 9.37 | 0.68 | 0.81 |
| 6 | A' | 1412 | 1339 | 31.55 | 3.60 | 0.74 | 0.85 |
| 7 | A' | 1127 | 1069 | 27.69 | 7.00 | 0.45 | 0.62 |
| 8 | A' | 1092 | 1036 | 98.57 | 0.97 | 0.75 | 0.86 |
| 9 | A" | 3069 | 2911 | 82.76 | 69.38 | 0.75 | 0.86 |
| 10 | A" | 1536 | 1456 | 2.14 | 22.11 | 0.75 | 0.86 |
| 11 | A" | 1198 | 1136 | 0.61 | 7.72 | 0.75 | 0.86 |
| 12 | A" | 345 | 327 | 136.52 | 3.56 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.25912 | 0.83514 | 0.80542 |
Point Group is Cs