| |
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 | -115.447705 |
| Energy at 298.15K | |
| HF Energy | -115.061241 |
| Nuclear repulsion energy | 39.974503 |
| 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' | 3849 | 3849 | 26.69 | |||
| 2 | A' | 3139 | 3139 | 27.50 | |||
| 3 | A' | 3019 | 3019 | 57.68 | |||
| 4 | A' | 1501 | 1501 | 4.01 | |||
| 5 | A' | 1465 | 1465 | 5.52 | |||
| 6 | A' | 1381 | 1381 | 25.72 | |||
| 7 | A' | 1077 | 1077 | 0.34 | |||
| 8 | A' | 1053 | 1053 | 109.04 | |||
| 9 | A" | 3081 | 3081 | 52.06 | |||
| 10 | A" | 1488 | 1488 | 1.92 | |||
| 11 | A" | 1170 | 1170 | 0.86 | |||
| 12 | A" | 296 | 296 | 102.30 |
| A | B | C |
|---|---|---|
| 4.19716 | 0.81361 | 0.78539 |
Point Group is Cs