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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 | -174.058708 |
| Energy at 298.15K | |
| HF Energy | -173.795819 |
| Nuclear repulsion energy | 31.887756 |
| 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' | 3353 | 3223 | 1.72 | |||
| 2 | A' | 1298 | 1248 | 61.98 | |||
| 3 | A' | 948 | 911 | 0.03 |
| A | B | C |
|---|---|---|
| 18.02645 | 0.81125 | 0.77632 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.055 | 0.750 | 0.000 |
| H2 | -0.943 | 0.862 | 0.000 |
| F3 | 0.055 | -0.763 | 0.000 |
| O1 | H2 | F3 | |
|---|---|---|---|
| O1 | 1.0051 | 1.5132 | H2 | 1.0051 | 1.9076 | F3 | 1.5132 | 1.9076 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | O1 | F3 | 96.401 |