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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 | -630.765744 |
| Energy at 298.15K | -630.766375 |
| HF Energy | -630.447949 |
| Nuclear repulsion energy | 94.935607 |
| 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' | 934 | 891 | 2.98 | |||
| 2 | A' | 627 | 599 | 17.76 | |||
| 3 | A' | 322 | 307 | 0.01 |
| A | B | C |
|---|---|---|
| 1.35035 | 0.18646 | 0.16383 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.778 | -0.756 | 0.000 |
| O2 | 0.000 | 0.927 | 0.000 |
| F3 | 1.470 | 0.604 | 0.000 |
| Cl1 | O2 | F3 | |
|---|---|---|---|
| Cl1 | 1.8540 | 2.6277 | O2 | 1.8540 | 1.5056 | F3 | 2.6277 | 1.5056 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | O2 | F3 | 102.421 |