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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 | -527.363883 |
| Energy at 298.15K | -527.364656 |
| HF Energy | -526.803458 |
| Nuclear repulsion energy | 98.417377 |
| 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' | 1344 | 1269 | 236.66 | |||
| 2 | A' | 966 | 912 | 44.04 | |||
| 3 | A' | 384 | 363 | 42.04 |
| A | B | C |
|---|---|---|
| 2.17336 | 0.34340 | 0.29654 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.344 | 0.000 |
| N2 | 1.362 | -0.251 | 0.000 |
| O3 | -1.191 | -0.468 | 0.000 |
| S1 | N2 | O3 | |
|---|---|---|---|
| S1 | 1.4860 | 1.4421 | N2 | 1.4860 | 2.5624 | O3 | 1.4421 | 2.5624 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | O3 | 122.107 |