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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 | -527.327684 |
| Energy at 298.15K | |
| HF Energy | -526.816590 |
| Nuclear repulsion energy | 98.846056 |
| 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' | 1374 | 1374 | 192.52 | |||
| 2 | A' | 997 | 997 | 30.94 | |||
| 3 | A' | 403 | 403 | 45.28 |
| A | B | C |
|---|---|---|
| 2.12358 | 0.34902 | 0.29975 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.348 | 0.000 |
| N2 | 1.352 | -0.276 | 0.000 |
| O3 | -1.183 | -0.454 | 0.000 |
| S1 | N2 | O3 | |
|---|---|---|---|
| S1 | 1.4892 | 1.4293 | N2 | 1.4892 | 2.5422 | O3 | 1.4293 | 2.5422 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | O3 | 121.152 |