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 | -115.423723 |
Energy at 298.15K | |
HF Energy | -115.051154 |
Nuclear repulsion energy | 40.143220 |
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' | 3884 | 3727 | ||||
2 | A' | 3198 | 3069 | ||||
3 | A' | 3063 | 2939 | ||||
4 | A' | 1550 | 1488 | ||||
5 | A' | 1514 | 1453 | ||||
6 | A' | 1383 | 1327 | ||||
7 | A' | 1082 | 1039 | ||||
8 | A' | 1061 | 1018 | ||||
9 | A" | 3129 | 3002 | ||||
10 | A" | 1538 | 1475 | ||||
11 | A" | 1190 | 1142 | ||||
12 | A" | 319 | 306 |
A | B | C |
---|---|---|
4.26206 | 0.81891 | 0.79033 |
Point Group is Cs