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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 | -175.368052 |
| Energy at 298.15K | -175.364239 |
| HF Energy | -174.721004 |
| Nuclear repulsion energy | 34.960817 |
| 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' | 4080 | 4080 | 62.63 | |||
| 2 | A' | 1618 | 1618 | 54.19 | |||
| 3 | A' | 1137 | 1137 | 15.37 |
| A | B | C |
|---|---|---|
| 19.50665 | 0.90288 | 0.86294 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.052 | 0.675 | 0.000 |
| H2 | -0.879 | 0.847 | 0.000 |
| F3 | 0.052 | -0.694 | 0.000 |
| O1 | H2 | F3 | |
|---|---|---|---|
| O1 | 0.9468 | 1.3684 | H2 | 0.9468 | 1.8004 | F3 | 1.3684 | 1.8004 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | O1 | F3 | 100.514 |
Electronic state