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 | -115.572299 |
Energy at 298.15K | |
HF Energy | -115.099198 |
Nuclear repulsion energy | 40.475716 |
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' | 3919 | 3725 | 33.35 | |||
2 | A' | 3153 | 2997 | 25.46 | |||
3 | A' | 3038 | 2887 | 52.54 | |||
4 | A' | 1537 | 1461 | 4.22 | |||
5 | A' | 1505 | 1430 | 3.54 | |||
6 | A' | 1402 | 1332 | 27.75 | |||
7 | A' | 1110 | 1055 | 15.69 | |||
8 | A' | 1082 | 1028 | 99.48 | |||
9 | A" | 3094 | 2941 | 51.05 | |||
10 | A" | 1524 | 1449 | 2.22 | |||
11 | A" | 1197 | 1138 | 1.06 | |||
12 | A" | 300 | 285 | 109.08 |
A | B | C |
---|---|---|
4.31366 | 0.83418 | 0.80522 |
Point Group is Cs