| |
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 | -450.546355 |
| Energy at 298.15K | -450.547441 |
| HF Energy | -450.302641 |
| Nuclear repulsion energy | 44.116217 |
| 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' | 3091 | 2941 | 21.39 | |||
| 2 | A' | 1294 | 1231 | 28.34 | |||
| 3 | A' | 953 | 907 | 8.24 |
| A | B | C |
|---|---|---|
| 19.03042 | 0.61163 | 0.59258 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.041 | 1.060 | 0.000 |
| S2 | 0.041 | -0.552 | 0.000 |
| H3 | -0.947 | 1.417 | 0.000 |
| N1 | S2 | H3 | |
|---|---|---|---|
| N1 | 1.6128 | 1.0508 | S2 | 1.6128 | 2.2032 | H3 | 1.0508 | 2.2032 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | H3 | 109.812 |