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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 | -36.889809 |
| Energy at 298.15K | -36.890501 |
| HF Energy | -36.615201 |
| Nuclear repulsion energy | 24.709130 |
| 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 | 912 | 51.54 | |||
| 2 | A' | 387 | 377 | 129.93 | |||
| 3 | A' | 226 | 221 | 8.97 |
| A | B | C |
|---|---|---|
| 0.88420 | 0.12104 | 0.10647 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.936 | 0.000 |
| O2 | 1.610 | 0.931 | 0.000 |
| Cl3 | -0.757 | -1.264 | 0.000 |
| P1 | O2 | Cl3 | |
|---|---|---|---|
| P1 | 1.6097 | 2.3262 | O2 | 1.6097 | 3.2282 | Cl3 | 2.3262 | 3.2282 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | Cl3 | 108.845 |