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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 | -866.063221 |
| Energy at 298.15K | |
| HF Energy | -865.707871 |
| Nuclear repulsion energy | 141.741611 |
| 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' | 1234 | 1148 | 89.65 | |||
| 2 | A' | 757 | 704 | 45.88 | |||
| 3 | A' | 406 | 378 | 17.24 |
| A | B | C |
|---|---|---|
| 1.37743 | 0.16927 | 0.15074 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.468 | 0.791 | 0.000 |
| S2 | 0.000 | 0.665 | 0.000 |
| S3 | -0.734 | -1.061 | 0.000 |
| O1 | S2 | S3 | |
|---|---|---|---|
| O1 | 1.4736 | 2.8774 | S2 | 1.4736 | 1.8753 | S3 | 2.8774 | 1.8753 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | S2 | S3 | 117.954 |