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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 | -524.442954 |
| Energy at 298.15K | -524.443612 |
| HF Energy | -524.160893 |
| Nuclear repulsion energy | 94.255518 |
| 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' | 1271 | 1182 | 73.88 | |||
| 2 | A' | 671 | 624 | 19.20 | |||
| 3 | A' | 378 | 352 | 29.11 |
| A | B | C |
|---|---|---|
| 1.63275 | 0.33236 | 0.27615 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.395 | 0.000 |
| N2 | 1.390 | -0.392 | 0.000 |
| O3 | -1.216 | -0.448 | 0.000 |
| S1 | N2 | O3 | |
|---|---|---|---|
| S1 | 1.5970 | 1.4798 | N2 | 1.5970 | 2.6062 | O3 | 1.4798 | 2.6062 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | O3 | 115.735 |