| |
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 | -957.881601 |
| Energy at 298.15K | |
| HF Energy | -957.710604 |
| Nuclear repulsion energy | 144.412406 |
| 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' | 766 | 766 | 97.21 | |||
| 2 | A' | 529 | 529 | 45.77 | |||
| 3 | A' | 254 | 254 | 1.67 |
| A | B | C |
|---|---|---|
| 0.68736 | 0.14930 | 0.12266 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.840 | 0.000 |
| F2 | 1.612 | 0.434 | 0.000 |
| Cl3 | -0.854 | -1.021 | 0.000 |
| S1 | F2 | Cl3 | |
|---|---|---|---|
| S1 | 1.6627 | 2.0474 | F2 | 1.6627 | 2.8630 | Cl3 | 2.0474 | 2.8630 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | Cl3 | 100.495 |