| |
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 | 2A" |
| hartrees | |
|---|---|
| Energy at 0K | -795.628644 |
| Energy at 298.15K | -795.629469 |
| HF Energy | -795.519176 |
| Nuclear repulsion energy | 70.725123 |
| 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' | 2449 | 2297 | 43.18 | |||
| 2 | A' | 836 | 784 | 1.92 | |||
| 3 | A' | 479 | 449 | 10.86 |
| A | B | C |
|---|---|---|
| 9.33999 | 0.21288 | 0.20814 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.041 | 1.140 | 0.000 |
| S2 | 0.041 | -1.060 | 0.000 |
| H3 | -1.323 | -1.293 | 0.000 |
| S1 | S2 | H3 | |
|---|---|---|---|
| S1 | 2.2001 | 2.7899 | S2 | 2.2001 | 1.3842 | H3 | 2.7899 | 1.3842 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H3 | 99.707 |