| |
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 | -115.073594 |
| Energy at 298.15K | |
| HF Energy | -115.073594 |
| Nuclear repulsion energy | 39.466476 |
| 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' | 3464 | 3343 | 1.77 | 92.17 | 0.31 | 0.47 |
| 2 | A' | 3125 | 3015 | 28.28 | 72.97 | 0.48 | 0.65 |
| 3 | A' | 2988 | 2883 | 52.58 | 110.78 | 0.08 | 0.15 |
| 4 | A' | 1584 | 1529 | 4.71 | 25.97 | 0.74 | 0.85 |
| 5 | A' | 1525 | 1472 | 3.55 | 9.80 | 0.64 | 0.78 |
| 6 | A' | 1398 | 1349 | 21.27 | 7.49 | 0.75 | 0.86 |
| 7 | A' | 1082 | 1044 | 18.07 | 6.65 | 0.52 | 0.69 |
| 8 | A' | 989 | 954 | 76.04 | 2.73 | 0.34 | 0.51 |
| 9 | A" | 3021 | 2915 | 90.10 | 66.41 | 0.75 | 0.86 |
| 10 | A" | 1565 | 1510 | 3.28 | 27.86 | 0.75 | 0.86 |
| 11 | A" | 1152 | 1112 | 0.01 | 11.41 | 0.75 | 0.86 |
| 12 | A" | 382 | 369 | 139.68 | 7.75 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.20194 | 0.78844 | 0.75974 |
Point Group is Cs