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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 | -630.964490 |
| Energy at 298.15K | -630.965162 |
| HF Energy | -630.558414 |
| Nuclear repulsion energy | 97.732184 |
| 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' | 936 | 895 | 0.54 | |||
| 2 | A' | 664 | 635 | 17.72 | |||
| 3 | A' | 345 | 330 | 0.08 |
| A | B | C |
|---|---|---|
| 1.43147 | 0.19717 | 0.17330 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.778 | -0.701 | 0.000 |
| O2 | 0.000 | 0.876 | 0.000 |
| F3 | 1.469 | 0.545 | 0.000 |
| Cl1 | O2 | F3 | |
|---|---|---|---|
| Cl1 | 1.7585 | 2.5696 | O2 | 1.7585 | 1.5061 | F3 | 2.5696 | 1.5061 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | O2 | F3 | 103.560 |