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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 | -274.024926 |
| Energy at 298.15K | -274.025717 |
| HF Energy | -273.453152 |
| Nuclear repulsion energy | 72.469917 |
| 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 | 936 | 879 | 9.59 | |||
| 2 | A1 | 454 | 426 | 0.48 | |||
| 3 | B2 | 872 | 819 | 64.46 |
| A | B | C |
|---|---|---|
| 1.88247 | 0.35522 | 0.29883 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.617 |
| F2 | 0.000 | 1.118 | -0.274 |
| F3 | 0.000 | -1.118 | -0.274 |
| O1 | F2 | F3 | |
|---|---|---|---|
| O1 | 1.4299 | 1.4299 | F2 | 1.4299 | 2.2351 | F3 | 1.4299 | 2.2351 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | O1 | F3 | 102.813 |
Electronic state