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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 | -871.308774 |
| Energy at 298.15K | -871.309745 |
| HF Energy | -870.970540 |
| Nuclear repulsion energy | 133.254035 |
| 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' | 1353 | 1259 | 76.37 | |||
| 2 | A' | 514 | 478 | 200.03 | |||
| 3 | A' | 326 | 303 | 7.53 |
| A | B | C |
|---|---|---|
| 1.10947 | 0.15004 | 0.13217 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.821 | 0.000 |
| O2 | 1.470 | 0.843 | 0.000 |
| Cl3 | -0.692 | -1.121 | 0.000 |
| P1 | O2 | Cl3 | |
|---|---|---|---|
| P1 | 1.4703 | 2.0624 | O2 | 1.4703 | 2.9212 | Cl3 | 2.0624 | 2.9212 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | Cl3 | 110.438 |