| |
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 | -447.514581 |
| Energy at 298.15K | -447.515629 |
| HF Energy | -447.375954 |
| Nuclear repulsion energy | 42.426714 |
| 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' | 3311 | 2887 | 89.45 | |||
| 2 | A' | 1395 | 1216 | 3.08 | |||
| 3 | A' | 908 | 791 | 4.99 |
| A | B | C |
|---|---|---|
| 16.18343 | 0.56843 | 0.54914 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.044 | 1.111 | 0.000 |
| S2 | 0.044 | -0.572 | 0.000 |
| H3 | -1.022 | 1.371 | 0.000 |
| N1 | S2 | H3 | |
|---|---|---|---|
| N1 | 1.6824 | 1.0973 | S2 | 1.6824 | 2.2155 | H3 | 1.0973 | 2.2155 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | H3 | 103.695 |