Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | no | CS cis | 1A' |
1 | 2 | yes | CS trans | 1A' |
hartrees | |
---|---|
Energy at 0K | -188.850398 |
Energy at 298.15K | -188.851469 |
HF Energy | -188.207273 |
Nuclear repulsion energy | 62.923472 |
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' | 3635 | 3514 | ||||
2 | A' | 1832 | 1772 | ||||
3 | A' | 1304 | 1261 | ||||
4 | A' | 1065 | 1030 | ||||
5 | A' | 596 | 576 | ||||
6 | A" | 564 | 545 |
A | B | C |
---|---|---|
4.68219 | 0.38926 | 0.35938 |
Point Group is Cs
hartrees | |
---|---|
Energy at 0K | -188.853332 |
Energy at 298.15K | -188.854384 |
HF Energy | -188.208123 |
Nuclear repulsion energy | 62.691404 |
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' | 3801 | 3675 | ||||
2 | A' | 1874 | 1812 | ||||
3 | A' | 1250 | 1208 | ||||
4 | A' | 1071 | 1035 | ||||
5 | A' | 611 | 590 | ||||
6 | A" | 528 | 510 |
A | B | C |
---|---|---|
5.49364 | 0.37936 | 0.35485 |
Point Group is Cs