| |
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 | -450.540104 |
| Energy at 298.15K | -450.541214 |
| HF Energy | -450.305925 |
| Nuclear repulsion energy | 44.929743 |
| 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' | 3210 | 2987 | 13.04 | |||
| 2 | A' | 1309 | 1218 | 43.92 | |||
| 3 | A' | 1093 | 1017 | 1.75 |
| A | B | C |
|---|---|---|
| 20.00828 | 0.63446 | 0.61496 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.040 | 1.037 | 0.000 |
| S2 | 0.040 | -0.543 | 0.000 |
| H3 | -0.926 | 1.425 | 0.000 |
| N1 | S2 | H3 | |
|---|---|---|---|
| N1 | 1.5801 | 1.0410 | S2 | 1.5801 | 2.1919 | H3 | 1.0410 | 2.1919 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | H3 | 111.843 |