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 | -115.598990 |
Energy at 298.15K | |
HF Energy | -115.092362 |
Nuclear repulsion energy | 40.345148 |
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' | 3862 | 3862 | ||||
2 | A' | 3127 | 3127 | ||||
3 | A' | 3030 | 3030 | ||||
4 | A' | 1533 | 1533 | ||||
5 | A' | 1492 | 1492 | ||||
6 | A' | 1385 | 1385 | ||||
7 | A' | 1091 | 1091 | ||||
8 | A' | 1063 | 1063 | ||||
9 | A" | 3072 | 3072 | ||||
10 | A" | 1523 | 1523 | ||||
11 | A" | 1189 | 1189 | ||||
12 | A" | 286 | 286 |
A | B | C |
---|---|---|
4.28679 | 0.82846 | 0.79954 |
Point Group is Cs