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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 | CS | 2A" |
| hartrees | |
|---|---|
| Energy at 0K | -249.554413 |
| Energy at 298.15K | -249.555025 |
| Nuclear repulsion energy | 66.508980 |
| 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' | 2211 | 2143 | 558.16 | |||
| 2 | A' | 607 | 589 | 8.65 | |||
| 3 | A' | 339 | 329 | 4.45 |
| A | B | C |
|---|---|---|
| 2.89072 | 0.30164 | 0.27314 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.126 | 0.389 | 0.000 |
| O2 | 0.000 | 0.591 | 0.000 |
| F3 | -1.001 | -0.871 | 0.000 |
| O1 | O2 | F3 | |
|---|---|---|---|
| O1 | 1.1442 | 2.4725 | O2 | 1.1442 | 1.7720 | F3 | 2.4725 | 1.7720 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | O2 | F3 | 114.228 |