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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 | -527.184001 |
| Energy at 298.15K | -527.184666 |
| HF Energy | -526.692346 |
| Nuclear repulsion energy | 97.378893 |
| 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' | 1244 | 1196 | 0.00 | |||
| 2 | A' | 1035 | 995 | 0.00 | |||
| 3 | A' | 291 | 280 | 0.00 |
| A | B | C |
|---|---|---|
| 2.69152 | 0.31919 | 0.28535 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.311 | 0.000 |
| N2 | 1.403 | -0.136 | 0.000 |
| O3 | -1.228 | -0.503 | 0.000 |
| S1 | N2 | O3 | |
|---|---|---|---|
| S1 | 1.4725 | 1.4733 | N2 | 1.4725 | 2.6561 | O3 | 1.4733 | 2.6561 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | O3 | 128.753 |