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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -596.919070 |
| Energy at 298.15K | -596.919715 |
| HF Energy | -596.378385 |
| Nuclear repulsion energy | 111.362304 |
| 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 | 807 | 767 | 68.45 | |||
| 2 | A1 | 337 | 320 | 7.92 | |||
| 3 | B2 | 786 | 746 | 128.15 |
| A | B | C |
|---|---|---|
| 0.88151 | 0.29066 | 0.21859 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.556 |
| F2 | 0.000 | 1.235 | -0.494 |
| F3 | 0.000 | -1.235 | -0.494 |
| S1 | F2 | F3 | |
|---|---|---|---|
| S1 | 1.6210 | 1.6210 | F2 | 1.6210 | 2.4709 | F3 | 1.6210 | 2.4709 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 99.306 |