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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 | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -224.487489 |
| Energy at 298.15K | -224.487251 |
| HF Energy | -224.319002 |
| Nuclear repulsion energy | 55.053508 |
| 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 | 1144 | 1144 | 100.22 | |||
| 2 | A1 | 525 | 525 | 23.10 | |||
| 3 | B2 | 1401 | 1401 | 340.58 |
| A | B | C |
|---|---|---|
| 4.75296 | 0.33973 | 0.31707 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | 0.000 | 0.000 | 0.504 |
| F2 | 0.000 | 1.143 | -0.140 |
| F3 | 0.000 | -1.143 | -0.140 |
| B1 | F2 | F3 | |
|---|---|---|---|
| B1 | 1.3120 | 1.3120 | F2 | 1.3120 | 2.2855 | F3 | 1.3120 | 2.2855 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | B1 | F3 | 121.148 |