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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 | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -527.447807 |
| Energy at 298.15K | -527.448649 |
| HF Energy | -526.787182 |
| Nuclear repulsion energy | 87.622437 |
| 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' | 506 | 506 | ||||
| 2 | A' | 1603 | 1603 | ||||
| 3 | A' | 802 | 802 |
| A | B | C |
|---|---|---|
| 7.24830 | 0.21567 | 0.20943 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.627 | 0.000 |
| S2 | -0.516 | -0.889 | 0.000 |
| O3 | 1.033 | 1.229 | 0.000 |
| N1 | S2 | O3 | |
|---|---|---|---|
| N1 | 1.6011 | 1.1954 | S2 | 1.6011 | 2.6237 | O3 | 1.1954 | 2.6237 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | N1 | O3 | 139.055 |