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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 | -527.389780 |
| Energy at 298.15K | |
| HF Energy | -526.798732 |
| Nuclear repulsion energy | 96.313503 |
| 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' | 1245 | 1245 | ||||
| 2 | A' | 988 | 988 | ||||
| 3 | A' | 354 | 354 |
| A | B | C |
|---|---|---|
| 2.05384 | 0.32953 | 0.28397 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.353 | 0.000 |
| N2 | 1.393 | -0.288 | 0.000 |
| O3 | -1.219 | -0.455 | 0.000 |
| S1 | N2 | O3 | |
|---|---|---|---|
| S1 | 1.5331 | 1.4620 | N2 | 1.5331 | 2.6165 | O3 | 1.4620 | 2.6165 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | O3 | 121.740 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | S | 0.740 | |||
| 2 | N | -0.252 | |||
| 3 | O | -0.488 |
| 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> | 44.910 |
|---|---|
| (<r2>)1/2 | 6.701 |