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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 | -452.925083 |
| Energy at 298.15K | -452.926187 |
| HF Energy | -452.521397 |
| Nuclear repulsion energy | 45.179065 |
| 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' | 3386 | 3259 | 1.66 | |||
| 2 | A' | 1240 | 1193 | 36.61 | |||
| 3 | A' | 1066 | 1026 | 1.25 |
| A | B | C |
|---|---|---|
| 19.75005 | 0.64175 | 0.62155 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.040 | 1.037 | 0.000 |
| S2 | 0.040 | -0.539 | 0.000 |
| H3 | -0.929 | 1.369 | 0.000 |
| N1 | S2 | H3 | |
|---|---|---|---|
| N1 | 1.5758 | 1.0251 | S2 | 1.5758 | 2.1408 | H3 | 1.0251 | 2.1408 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | H3 | 108.943 |