| |
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 | -484.264421 |
| Energy at 298.15K | -484.263787 |
| Nuclear repulsion energy | 67.649752 |
| 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 | 2143 | 2143 | ||||
| 2 | Σ | 702 | 702 | ||||
| 3 | Π | 350 | 350 | ||||
| 3 | Π | 343 | 343 |
| B |
|---|
| 0.18465 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.653 |
| S2 | 0.000 | 0.000 | 1.069 |
| N3 | 0.000 | 0.000 | -1.883 |
| C1 | S2 | N3 | |
|---|---|---|---|
| C1 | 1.7223 | 1.2295 | S2 | 1.7223 | 2.9517 | N3 | 1.2295 | 2.9517 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | C1 | N3 | 180.000 |