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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 | -527.391757 |
| Energy at 298.15K | -527.392499 |
| HF Energy | -526.808224 |
| Nuclear repulsion energy | 97.622012 |
| 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' | 1284 | 1211 | 126.32 | |||
| 2 | A' | 1063 | 1002 | 16.50 | |||
| 3 | A' | 344 | 324 | 37.24 |
| A | B | C |
|---|---|---|
| 2.17840 | 0.33594 | 0.29106 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.343 | 0.000 |
| N2 | 1.378 | -0.266 | 0.000 |
| O3 | -1.206 | -0.454 | 0.000 |
| S1 | N2 | O3 | |
|---|---|---|---|
| S1 | 1.5069 | 1.4457 | N2 | 1.5069 | 2.5912 | O3 | 1.4457 | 2.5912 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | O3 | 122.701 |