| |
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 | -115.773090 |
| Energy at 298.15K | |
| HF Energy | -115.773090 |
| Nuclear repulsion energy | 40.295708 |
| 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' | 3857 | 3857 | 31.71 | 70.59 | 0.22 | 0.37 |
| 2 | A' | 3108 | 3108 | 24.87 | 64.67 | 0.49 | 0.66 |
| 3 | A' | 2991 | 2991 | 62.54 | 149.22 | 0.03 | 0.06 |
| 4 | A' | 1511 | 1511 | 5.37 | 6.01 | 0.74 | 0.85 |
| 5 | A' | 1481 | 1481 | 3.01 | 0.86 | 0.25 | 0.40 |
| 6 | A' | 1366 | 1366 | 24.44 | 1.27 | 0.59 | 0.74 |
| 7 | A' | 1077 | 1077 | 1.27 | 5.21 | 0.26 | 0.41 |
| 8 | A' | 1044 | 1044 | 121.81 | 2.73 | 0.24 | 0.38 |
| 9 | A" | 3038 | 3038 | 54.18 | 68.55 | 0.75 | 0.86 |
| 10 | A" | 1500 | 1500 | 3.13 | 5.68 | 0.75 | 0.86 |
| 11 | A" | 1174 | 1174 | 0.44 | 1.38 | 0.75 | 0.86 |
| 12 | A" | 289 | 289 | 110.20 | 0.74 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.29494 | 0.82554 | 0.79720 |
Point Group is Cs