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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 | C*V | 2Π |
| hartrees | |
|---|---|
| Energy at 0K | -489.775824 |
| Energy at 298.15K | -489.775303 |
| Nuclear repulsion energy | 70.216385 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 1990 | 1990 | ||||
| 2 | Σ | 711 | 711 | ||||
| 3 | Π | 362 | 362 | ||||
| 3 | Π | 338 | 338 |
| B |
|---|
| 0.19913 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.622 |
| S2 | 0.000 | 0.000 | 1.028 |
| N3 | 0.000 | 0.000 | -1.817 |
| C1 | S2 | N3 | |
|---|---|---|---|
| C1 | 1.6496 | 1.1955 | S2 | 1.6496 | 2.8450 | N3 | 1.1955 | 2.8450 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | C1 | N3 | 180.000 |