| |
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 | -212.757686 |
| Energy at 298.15K | -212.757435 |
| HF Energy | -212.191279 |
| Nuclear repulsion energy | 60.326278 |
| 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' | 1960 | 1857 | 252.18 | |||
| 2 | A' | 1075 | 1019 | 211.19 | |||
| 3 | A' | 649 | 615 | 13.62 |
| A | B | C |
|---|---|---|
| 6.34824 | 0.38433 | 0.36239 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -1.014 | -0.436 | 0.000 |
| C2 | 0.000 | 0.420 | 0.000 |
| O3 | 1.141 | 0.175 | 0.000 |
| F1 | C2 | O3 | |
|---|---|---|---|
| F1 | 1.3268 | 2.2391 | C2 | 1.3268 | 1.1667 | O3 | 2.2391 | 1.1667 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | C2 | O3 | 127.673 |