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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 | -175.283384 |
| Energy at 298.15K | |
| HF Energy | -174.817538 |
| Nuclear repulsion energy | 34.399016 |
| 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' | 3946 | 3946 | 58.06 | |||
| 2 | A' | 1497 | 1497 | 58.42 | |||
| 3 | A' | 1089 | 1089 | 6.31 |
| A | B | C |
|---|---|---|
| 20.29495 | 0.95169 | 0.90906 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.052 | 0.688 | 0.000 |
| H2 | -0.891 | 0.842 | 0.000 |
| F3 | 0.052 | -0.705 | 0.000 |
| O1 | H2 | F3 | |
|---|---|---|---|
| O1 | 0.9563 | 1.3934 | H2 | 0.9563 | 1.8124 | F3 | 1.3934 | 1.8124 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | O1 | F3 | 99.263 |