| |
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 | -527.161845 |
| Energy at 298.15K | -527.162719 |
| HF Energy | -526.730873 |
| Nuclear repulsion energy | 88.014247 |
| 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' | 527 | 486 | 0.63 | |||
| 2 | A' | 2018 | 1860 | 459.55 | |||
| 3 | A' | 831 | 766 | 73.55 |
| A | B | C |
|---|---|---|
| 7.57475 | 0.21663 | 0.21061 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.629 | 0.000 |
| S2 | -0.502 | -0.896 | 0.000 |
| O3 | 1.004 | 1.241 | 0.000 |
| N1 | S2 | O3 | |
|---|---|---|---|
| N1 | 1.6055 | 1.1762 | S2 | 1.6055 | 2.6147 | O3 | 1.1762 | 2.6147 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | N1 | O3 | 139.589 |