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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 | -957.094572 |
| Energy at 298.15K | -957.095101 |
| HF Energy | -956.485249 |
| Nuclear repulsion energy | 148.446280 |
| 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' | 787 | 743 | 105.94 | |||
| 2 | A' | 568 | 536 | 50.54 | |||
| 3 | A' | 276 | 261 | 1.81 |
| A | B | C |
|---|---|---|
| 0.72985 | 0.15742 | 0.12949 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.816 | 0.000 |
| F2 | 1.568 | 0.427 | 0.000 |
| Cl3 | -0.830 | -0.994 | 0.000 |
| S1 | F2 | Cl3 | |
|---|---|---|---|
| S1 | 1.6160 | 1.9921 | F2 | 1.6160 | 2.7882 | Cl3 | 1.9921 | 2.7882 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | Cl3 | 100.686 |