| |
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 | -212.805984 |
| Energy at 298.15K | -212.805736 |
| HF Energy | -212.194004 |
| Nuclear repulsion energy | 60.299510 |
| 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' | 1923 | 1837 | 224.23 | |||
| 2 | A' | 1094 | 1045 | 188.31 | |||
| 3 | A' | 648 | 619 | 11.14 |
| A | B | C |
|---|---|---|
| 6.36850 | 0.38394 | 0.36211 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -1.016 | -0.429 | 0.000 |
| C2 | 0.000 | 0.419 | 0.000 |
| O3 | 1.143 | 0.168 | 0.000 |
| F1 | C2 | O3 | |
|---|---|---|---|
| F1 | 1.3234 | 2.2406 | C2 | 1.3234 | 1.1704 | O3 | 2.2406 | 1.1704 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | C2 | O3 | 127.804 |