| |
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 | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -45.428446 |
| Energy at 298.15K | -45.428168 |
| HF Energy | -44.992027 |
| Nuclear repulsion energy | 31.367830 |
| 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' | 2029 | 1927 | 553.75 | |||
| 2 | A' | 1057 | 1004 | 188.51 | |||
| 3 | A' | 613 | 582 | 8.44 |
| A | B | C |
|---|---|---|
| 6.15349 | 0.36948 | 0.34855 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -1.036 | -0.438 | 0.000 |
| C2 | 0.000 | 0.426 | 0.000 |
| O3 | 1.165 | 0.173 | 0.000 |
| F1 | C2 | O3 | |
|---|---|---|---|
| F1 | 1.3488 | 2.2840 | C2 | 1.3488 | 1.1923 | O3 | 2.2840 | 1.1923 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | C2 | O3 | 127.893 |