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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 | -527.182869 |
| Energy at 298.15K | -527.183828 |
| HF Energy | -526.681974 |
| Nuclear repulsion energy | 87.325665 |
| 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' | 1745 | 1745 | ||||
| 2 | A' | 935 | 935 | ||||
| 3 | A' | 634 | 634 |
| A | B | C |
|---|---|---|
| 6.97959 | 0.21521 | 0.20878 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.616 | 0.000 |
| S2 | -0.536 | -0.874 | 0.000 |
| O3 | 1.072 | 1.210 | 0.000 |
| N1 | S2 | O3 | |
|---|---|---|---|
| N1 | 1.5836 | 1.2260 | S2 | 1.5836 | 2.6327 | O3 | 1.2260 | 2.6327 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | N1 | O3 | 138.771 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | N | 0.168 | |||
| 2 | S | 0.122 | |||
| 3 | O | -0.289 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 55.342 |
|---|---|
| (<r2>)1/2 | 7.439 |