| |
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 | -527.490433 |
| Energy at 298.15K | -527.491105 |
| HF Energy | -526.824328 |
| Nuclear repulsion energy | 96.876548 |
| 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' | 1227 | 1180 | ||||
| 2 | A' | 1063 | 1022 | ||||
| 3 | A' | 288 | 277 |
| A | B | C |
|---|---|---|
| 2.32303 | 0.32472 | 0.28490 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.333 | 0.000 |
| N2 | 1.400 | -0.232 | 0.000 |
| O3 | -1.225 | -0.462 | 0.000 |
| S1 | N2 | O3 | |
|---|---|---|---|
| S1 | 1.5098 | 1.4605 | N2 | 1.5098 | 2.6352 | O3 | 1.4605 | 2.6352 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | O3 | 125.034 |