| |
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 | -115.614457 |
| Energy at 298.15K | |
| HF Energy | -115.614457 |
| Nuclear repulsion energy | 39.445078 |
| 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' | 3541 | 3541 | 3.99 | 94.97 | 0.30 | 0.46 |
| 2 | A' | 3109 | 3109 | 34.28 | 77.11 | 0.53 | 0.69 |
| 3 | A' | 2942 | 2942 | 66.60 | 139.66 | 0.06 | 0.12 |
| 4 | A' | 1521 | 1521 | 4.92 | 24.30 | 0.73 | 0.85 |
| 5 | A' | 1483 | 1483 | 4.58 | 10.77 | 0.61 | 0.76 |
| 6 | A' | 1356 | 1356 | 16.04 | 6.96 | 0.73 | 0.85 |
| 7 | A' | 1061 | 1061 | 20.64 | 6.31 | 0.53 | 0.69 |
| 8 | A' | 951 | 951 | 89.86 | 3.59 | 0.38 | 0.55 |
| 9 | A" | 3000 | 3000 | 100.47 | 77.18 | 0.75 | 0.86 |
| 10 | A" | 1509 | 1509 | 3.44 | 25.68 | 0.75 | 0.86 |
| 11 | A" | 1135 | 1135 | 0.02 | 13.33 | 0.75 | 0.86 |
| 12 | A" | 346 | 346 | 160.95 | 7.12 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.19346 | 0.78566 | 0.75849 |
Point Group is Cs