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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 | -597.178891 |
| Energy at 298.15K | -597.179563 |
| HF Energy | -596.444497 |
| Nuclear repulsion energy | 112.587018 |
| 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 | ||||
| 2 | A1 | 348 | 348 | ||||
| 3 | B2 | 813 | 813 |
| A | B | C |
|---|---|---|
| 0.86845 | 0.30331 | 0.22480 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.560 |
| F2 | 0.000 | 1.209 | -0.498 |
| F3 | 0.000 | -1.209 | -0.498 |
| S1 | F2 | F3 | |
|---|---|---|---|
| S1 | 1.6065 | 1.6065 | F2 | 1.6065 | 2.4189 | F3 | 1.6065 | 2.4189 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 97.677 |