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 | -115.594598 |
Energy at 298.15K | |
HF Energy | -115.088858 |
Nuclear repulsion energy | 40.382950 |
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' | 3890 | 3890 | ||||
2 | A' | 3148 | 3148 | ||||
3 | A' | 3027 | 3027 | ||||
4 | A' | 1544 | 1544 | ||||
5 | A' | 1506 | 1506 | ||||
6 | A' | 1392 | 1392 | ||||
7 | A' | 1102 | 1102 | ||||
8 | A' | 1069 | 1069 | ||||
9 | A" | 3089 | 3089 | ||||
10 | A" | 1525 | 1525 | ||||
11 | A" | 1198 | 1198 | ||||
12 | A" | 300 | 300 |
A | B | C |
---|---|---|
4.29376 | 0.83049 | 0.80158 |
Point Group is Cs