| |
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 | -634.212562 |
| Energy at 298.15K | -634.213271 |
| HF Energy | -633.649474 |
| Nuclear repulsion energy | 100.581993 |
| 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' | 853 | 808 | 20.94 | |||
| 2 | A' | 717 | 680 | 11.20 | |||
| 3 | A' | 370 | 351 | 0.82 |
| A | B | C |
|---|---|---|
| 1.63769 | 0.20388 | 0.18131 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.754 | -0.699 | 0.000 |
| O2 | 0.000 | 0.831 | 0.000 |
| F3 | 1.424 | 0.582 | 0.000 |
| Cl1 | O2 | F3 | |
|---|---|---|---|
| Cl1 | 1.7061 | 2.5268 | O2 | 1.7061 | 1.4456 | F3 | 2.5268 | 1.4456 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | O2 | F3 | 106.300 |