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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -175.090990 |
| Energy at 298.15K | |
| HF Energy | -174.726748 |
| Nuclear repulsion energy | 33.524822 |
| 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' | 3761 | 3530 | 35.57 | |||
| 2 | A' | 1441 | 1352 | 67.41 | |||
| 3 | A' | 1013 | 951 | 1.10 |
| A | B | C |
|---|---|---|
| 19.35702 | 0.90245 | 0.86225 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.054 | 0.709 | 0.000 |
| H2 | -0.912 | 0.846 | 0.000 |
| F3 | 0.054 | -0.724 | 0.000 |
| O1 | H2 | F3 | |
|---|---|---|---|
| O1 | 0.9751 | 1.4324 | H2 | 0.9751 | 1.8428 | F3 | 1.4324 | 1.8428 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | O1 | F3 | 98.095 |