| |
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 | -115.532782 |
| Energy at 298.15K | |
| HF Energy | -115.089641 |
| Nuclear repulsion energy | 40.488258 |
| 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' | 3952 | 3734 | 33.42 | |||
| 2 | A' | 3172 | 2997 | 26.97 | |||
| 3 | A' | 3055 | 2886 | 51.00 | |||
| 4 | A' | 1541 | 1456 | 3.71 | |||
| 5 | A' | 1508 | 1425 | 4.20 | |||
| 6 | A' | 1411 | 1333 | 29.38 | |||
| 7 | A' | 1122 | 1060 | 25.28 | |||
| 8 | A' | 1088 | 1028 | 86.56 | |||
| 9 | A" | 3113 | 2941 | 55.32 | |||
| 10 | A" | 1526 | 1442 | 2.14 | |||
| 11 | A" | 1198 | 1132 | 1.17 | |||
| 12 | A" | 305 | 289 | 110.48 |
| A | B | C |
|---|---|---|
| 4.31983 | 0.83455 | 0.80545 |
Point Group is Cs