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 | -115.529987 |
Energy at 298.15K | |
HF Energy | -115.092188 |
Nuclear repulsion energy | 40.291146 |
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' | 3861 | 3861 | ||||
2 | A' | 3183 | 3183 | ||||
3 | A' | 3055 | 3055 | ||||
4 | A' | 1534 | 1534 | ||||
5 | A' | 1492 | 1492 | ||||
6 | A' | 1372 | 1372 | ||||
7 | A' | 1088 | 1088 | ||||
8 | A' | 1057 | 1057 | ||||
9 | A" | 3126 | 3126 | ||||
10 | A" | 1524 | 1524 | ||||
11 | A" | 1183 | 1183 | ||||
12 | A" | 289 | 289 |
A | B | C |
---|---|---|
4.29094 | 0.82538 | 0.79650 |
Point Group is Cs