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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -349.313027 |
| Energy at 298.15K | -349.314255 |
| HF Energy | -348.320901 |
| Nuclear repulsion energy | 122.983190 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 1154 | 1103 | ||||
| 2 | A | 613 | 586 | ||||
| 3 | A | 345 | 330 | ||||
| 4 | A | 192 | 183 | ||||
| 5 | B | 654 | 625 | ||||
| 6 | B | 478 | 457 |
| A | B | C |
|---|---|---|
| 0.67498 | 0.16575 | 0.14478 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | 0.551 | 1.433 | -0.503 |
| O2 | 0.551 | 0.275 | 0.566 |
| O3 | -0.551 | -0.275 | 0.566 |
| F4 | -0.551 | -1.433 | -0.503 |
| F1 | O2 | O3 | F4 | |
|---|---|---|---|---|
| F1 | 1.5761 | 2.2968 | 3.0708 | O2 | 1.5761 | 1.2315 | 2.2968 | O3 | 2.2968 | 1.2315 | 1.5761 | F4 | 3.0708 | 2.2968 | 1.5761 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | O2 | O3 | 109.171 | O2 | O3 | F4 | 109.171 |