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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 | -527.393329 |
| Energy at 298.15K | -527.394185 |
| HF Energy | -526.787272 |
| Nuclear repulsion energy | 88.240385 |
| 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' | 512 | 482 | 2.02 | |||
| 2 | A' | 1712 | 1611 | 589.29 | |||
| 3 | A' | 813 | 765 | 56.38 |
| A | B | C |
|---|---|---|
| 7.78872 | 0.21751 | 0.21160 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.621 | 0.000 |
| S2 | -0.501 | -0.893 | 0.000 |
| O3 | 1.002 | 1.243 | 0.000 |
| N1 | S2 | O3 | |
|---|---|---|---|
| N1 | 1.5944 | 1.1792 | S2 | 1.5944 | 2.6114 | O3 | 1.1792 | 2.6114 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | N1 | O3 | 140.147 |