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 | C2 trans | 1A |
1 | 2 | no | CS cis | 1A' |
hartrees | |
---|---|
Energy at 0K | -1193.771607 |
Energy at 298.15K | -1193.773462 |
HF Energy | -1193.564912 |
Nuclear repulsion energy | 177.628671 |
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 | 2406 | 2319 | 0.36 | |||
2 | A | 781 | 753 | 0.00 | |||
3 | A | 375 | 362 | 1.07 | |||
4 | A | 255 | 245 | 38.43 | |||
5 | A | 155 | 149 | 0.02 | |||
6 | B | 2408 | 2320 | 80.15 | |||
7 | B | 777 | 749 | 4.07 | |||
8 | B | 379 | 365 | 10.04 | |||
9 | B | 274 | 264 | 24.13 |