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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 | -527.202753 |
| Energy at 298.15K | -527.203640 |
| HF Energy | -526.754492 |
| Nuclear repulsion energy | 88.761709 |
| 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' | 540 | 500 | 0.47 | |||
| 2 | A' | 1993 | 1844 | 553.93 | |||
| 3 | A' | 855 | 791 | 81.06 |
| A | B | C |
|---|---|---|
| 7.85122 | 0.22019 | 0.21418 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.617 | 0.000 |
| S2 | -0.499 | -0.887 | 0.000 |
| O3 | 0.998 | 1.234 | 0.000 |
| N1 | S2 | O3 | |
|---|---|---|---|
| N1 | 1.5838 | 1.1738 | S2 | 1.5838 | 2.5958 | O3 | 1.1738 | 2.5958 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | N1 | O3 | 140.090 |