| |
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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -596.948591 |
| Energy at 298.15K | -596.949256 |
| HF Energy | -596.364417 |
| Nuclear repulsion energy | 110.290851 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 839 | 839 | 71.15 | |||
| 2 | A1 | 333 | 333 | 4.61 | |||
| 3 | B2 | 818 | 818 | 136.86 |
| A | B | C |
|---|---|---|
| 0.83052 | 0.29162 | 0.21584 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.572 |
| F2 | 0.000 | 1.233 | -0.509 |
| F3 | 0.000 | -1.233 | -0.509 |
| S1 | F2 | F3 | |
|---|---|---|---|
| S1 | 1.6402 | 1.6402 | F2 | 1.6402 | 2.4669 | F3 | 1.6402 | 2.4669 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 97.524 |