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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 | -452.562060 |
| Energy at 298.15K | -452.563151 |
| HF Energy | -452.381945 |
| Nuclear repulsion energy | 42.868909 |
| 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' | 3349 | 3132 | 5.57 | |||
| 2 | A' | 1298 | 1214 | 25.95 | |||
| 3 | A' | 974 | 911 | 13.93 |
| A | B | C |
|---|---|---|
| 19.99265 | 0.57190 | 0.55599 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.040 | 1.096 | 0.000 |
| S2 | 0.040 | -0.571 | 0.000 |
| H3 | -0.925 | 1.471 | 0.000 |
| N1 | S2 | H3 | |
|---|---|---|---|
| N1 | 1.6676 | 1.0349 | S2 | 1.6676 | 2.2586 | H3 | 1.0349 | 2.2586 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | H3 | 111.222 |