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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 | -175.334282 |
| Energy at 298.15K | |
| HF Energy | -174.803722 |
| Nuclear repulsion energy | 33.468334 |
| 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' | 3788 | 3692 | ||||
| 2 | A' | 1395 | 1359 | ||||
| 3 | A' | 924 | 901 |
| A | B | C |
|---|---|---|
| 19.60390 | 0.89646 | 0.85726 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.053 | 0.712 | 0.000 |
| H2 | -0.906 | 0.839 | 0.000 |
| F3 | 0.053 | -0.726 | 0.000 |
| O1 | H2 | F3 | |
|---|---|---|---|
| O1 | 0.9671 | 1.4380 | H2 | 0.9671 | 1.8353 | F3 | 1.4380 | 1.8353 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | O1 | F3 | 97.546 |