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 | -115.544161 |
Energy at 298.15K | |
HF Energy | -115.092610 |
Nuclear repulsion energy | 40.414822 |
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' | 3937 | 3937 | 37.88 | |||
2 | A' | 3172 | 3172 | 22.15 | |||
3 | A' | 3055 | 3055 | 51.49 | |||
4 | A' | 1540 | 1540 | 5.08 | |||
5 | A' | 1506 | 1506 | 3.48 | |||
6 | A' | 1400 | 1400 | 27.72 | |||
7 | A' | 1109 | 1109 | 21.27 | |||
8 | A' | 1081 | 1081 | 93.88 | |||
9 | A" | 3115 | 3115 | 44.37 | |||
10 | A" | 1529 | 1529 | 3.06 | |||
11 | A" | 1195 | 1195 | 0.91 | |||
12 | A" | 289 | 289 | 106.34 |
A | B | C |
---|---|---|
4.30706 | 0.83094 | 0.80215 |
Point Group is Cs