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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 | -527.314785 |
| Energy at 298.15K | -527.315586 |
| HF Energy | -526.808376 |
| Nuclear repulsion energy | 99.035461 |
| 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' | 1368 | 1261 | 205.92 | |||
| 2 | A' | 1022 | 942 | 29.91 | |||
| 3 | A' | 403 | 371 | 44.64 |
| A | B | C |
|---|---|---|
| 2.12955 | 0.35049 | 0.30096 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.347 | 0.000 |
| N2 | 1.350 | -0.274 | 0.000 |
| O3 | -1.181 | -0.455 | 0.000 |
| S1 | N2 | O3 | |
|---|---|---|---|
| S1 | 1.4855 | 1.4273 | N2 | 1.4855 | 2.5368 | O3 | 1.4273 | 2.5368 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | O3 | 121.118 |