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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 | -875.701558 |
| Energy at 298.15K | -875.702550 |
| HF Energy | -875.195713 |
| Nuclear repulsion energy | 133.923157 |
| 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' | 1376 | 1279 | 122.52 | |||
| 2 | A' | 527 | 490 | 199.47 | |||
| 3 | A' | 329 | 306 | 5.31 |
| A | B | C |
|---|---|---|
| 1.10859 | 0.15170 | 0.13344 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.827 | 0.000 |
| O2 | 1.452 | 0.832 | 0.000 |
| Cl3 | -0.684 | -1.122 | 0.000 |
| P1 | O2 | Cl3 | |
|---|---|---|---|
| P1 | 1.4524 | 2.0652 | O2 | 1.4524 | 2.8947 | Cl3 | 2.0652 | 2.8947 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | Cl3 | 109.525 |