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 | -115.444342 |
Energy at 298.15K | |
HF Energy | -115.061444 |
Nuclear repulsion energy | 40.037003 |
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' | 3879 | 3879 | 31.22 | |||
2 | A' | 3148 | 3148 | 26.78 | |||
3 | A' | 3027 | 3027 | 55.71 | |||
4 | A' | 1506 | 1506 | 4.19 | |||
5 | A' | 1472 | 1472 | 5.18 | |||
6 | A' | 1387 | 1387 | 27.37 | |||
7 | A' | 1086 | 1086 | 9.31 | |||
8 | A' | 1065 | 1065 | 101.00 | |||
9 | A" | 3091 | 3091 | 50.91 | |||
10 | A" | 1492 | 1492 | 2.17 | |||
11 | A" | 1175 | 1175 | 1.02 | |||
12 | A" | 297 | 297 | 104.55 |
A | B | C |
---|---|---|
4.20577 | 0.81658 | 0.78829 |
Point Group is Cs