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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 | -527.168027 |
| Energy at 298.15K | |
| HF Energy | -526.735391 |
| Nuclear repulsion energy | 88.455860 |
| 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' | 1945 | 1945 | 509.94 | |||
| 2 | A' | 847 | 847 | 69.70 | |||
| 3 | A' | 528 | 528 | 1.16 |
| A | B | C |
|---|---|---|
| 7.86820 | 0.21851 | 0.21261 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.618 | 0.000 |
| S2 | -0.500 | -0.891 | 0.000 |
| O3 | 0.999 | 1.241 | 0.000 |
| N1 | S2 | O3 | |
|---|---|---|---|
| N1 | 1.5892 | 1.1775 | S2 | 1.5892 | 2.6058 | O3 | 1.1775 | 2.6058 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | N1 | O3 | 140.271 |