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 | -115.446810 |
Energy at 298.15K | |
HF Energy | -115.061311 |
Nuclear repulsion energy | 39.999724 |
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' | 3858 | 3858 | 27.62 | |||
2 | A' | 3139 | 3139 | 27.55 | |||
3 | A' | 3020 | 3020 | 57.14 | |||
4 | A' | 1503 | 1503 | 4.05 | |||
5 | A' | 1467 | 1467 | 5.41 | |||
6 | A' | 1384 | 1384 | 26.25 | |||
7 | A' | 1080 | 1080 | 2.19 | |||
8 | A' | 1058 | 1058 | 107.23 | |||
9 | A" | 3081 | 3081 | 52.35 | |||
10 | A" | 1489 | 1489 | 1.98 | |||
11 | A" | 1172 | 1172 | 0.94 | |||
12 | A" | 295 | 295 | 103.01 |
A | B | C |
---|---|---|
4.19963 | 0.81492 | 0.78663 |
Point Group is Cs