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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -870.303903 |
| Energy at 298.15K | |
| HF Energy | -869.794409 |
| Nuclear repulsion energy | 137.163995 |
| 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' | 1002 | 957 | ||||
| 2 | A' | 648 | 618 | ||||
| 3 | A' | 353 | 337 |
| A | B | C |
|---|---|---|
| 1.29131 | 0.15851 | 0.14118 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.520 | 0.817 | 0.000 |
| S2 | 0.000 | 0.686 | 0.000 |
| S3 | -0.760 | -1.094 | 0.000 |
| O1 | S2 | S3 | |
|---|---|---|---|
| O1 | 1.5258 | 2.9751 | S2 | 1.5258 | 1.9351 | S3 | 2.9751 | 1.9351 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | S2 | S3 | 118.068 |
Electronic state