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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 | -956.839208 |
| Energy at 298.15K | -956.839710 |
| HF Energy | -956.379465 |
| Nuclear repulsion energy | 146.286527 |
| 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' | 780 | 733 | 111.14 | |||
| 2 | A' | 553 | 519 | 53.27 | |||
| 3 | A' | 269 | 253 | 3.40 |
| A | B | C |
|---|---|---|
| 0.69472 | 0.15422 | 0.12620 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.831 | 0.000 |
| F2 | 1.596 | 0.411 | 0.000 |
| Cl3 | -0.845 | -1.000 | 0.000 |
| S1 | F2 | Cl3 | |
|---|---|---|---|
| S1 | 1.6502 | 2.0161 | F2 | 1.6502 | 2.8194 | Cl3 | 2.0161 | 2.8194 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | Cl3 | 100.049 |