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 | -115.538482 |
Energy at 298.15K | |
HF Energy | -115.095228 |
Nuclear repulsion energy | 40.444236 |
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' | 3932 | 3932 | 33.03 | |||
2 | A' | 3162 | 3162 | 25.66 | |||
3 | A' | 3044 | 3044 | 50.37 | |||
4 | A' | 1539 | 1539 | 3.84 | |||
5 | A' | 1511 | 1511 | 4.36 | |||
6 | A' | 1407 | 1407 | 27.25 | |||
7 | A' | 1115 | 1115 | 14.69 | |||
8 | A' | 1086 | 1086 | 100.01 | |||
9 | A" | 3102 | 3102 | 52.38 | |||
10 | A" | 1526 | 1526 | 2.19 | |||
11 | A" | 1200 | 1200 | 0.99 | |||
12 | A" | 304 | 304 | 112.77 |
A | B | C |
---|---|---|
4.30748 | 0.83271 | 0.80373 |
Point Group is Cs