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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 | -876.043886 |
| Energy at 298.15K | -876.044865 |
| HF Energy | -875.188245 |
| Nuclear repulsion energy | 134.478389 |
| 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' | 1368 | 1368 | 129.48 | |||
| 2 | A' | 521 | 521 | 192.67 | |||
| 3 | A' | 322 | 322 | 4.66 |
| A | B | C |
|---|---|---|
| 1.12656 | 0.15264 | 0.13443 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.821 | 0.000 |
| O2 | 1.447 | 0.835 | 0.000 |
| Cl3 | -0.681 | -1.118 | 0.000 |
| P1 | O2 | Cl3 | |
|---|---|---|---|
| P1 | 1.4469 | 2.0549 | O2 | 1.4469 | 2.8878 | Cl3 | 2.0549 | 2.8878 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | Cl3 | 109.895 |