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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 | 2A" |
| hartrees | |
|---|---|
| Energy at 0K | -1254.700758 |
| Energy at 298.15K | -1254.701078 |
| HF Energy | -1254.476794 |
| Nuclear repulsion energy | 183.893064 |
| 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' | 626 | 578 | 8.39 | |||
| 2 | A' | 483 | 446 | 74.53 | |||
| 3 | A' | 228 | 211 | 2.50 |
| A | B | C |
|---|---|---|
| 0.57916 | 0.09488 | 0.08153 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -1.568 | -0.563 | 0.000 |
| S2 | 0.000 | 0.788 | 0.000 |
| S3 | 1.666 | -0.190 | 0.000 |
| Cl1 | S2 | S3 | |
|---|---|---|---|
| Cl1 | 2.0695 | 3.2557 | S2 | 2.0695 | 1.9317 | S3 | 3.2557 | 1.9317 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | S2 | S3 | 108.865 |
Electronic state