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 | 3A" |
hartrees | |
---|---|
Energy at 0K | -130.096736 |
Energy at 298.15K | -130.097824 |
HF Energy | -129.802976 |
Nuclear repulsion energy | 28.545441 |
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' | 3782 | 3534 | 79.02 | |||
2 | A' | 1263 | 1181 | 3.94 | |||
3 | A' | 1160 | 1084 | 205.58 |
A | B | C |
---|---|---|
21.32969 | 1.19109 | 1.12809 |