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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 | -875.782958 |
| Energy at 298.15K | -875.783874 |
| HF Energy | -875.139609 |
| Nuclear repulsion energy | 131.796109 |
| 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' | 1238 | 1173 | 69.64 | |||
| 2 | A' | 485 | 459 | 207.69 | |||
| 3 | A' | 304 | 288 | 8.17 |
| A | B | C |
|---|---|---|
| 1.08195 | 0.14670 | 0.12919 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.836 | 0.000 |
| O2 | 1.479 | 0.851 | 0.000 |
| Cl3 | -0.696 | -1.138 | 0.000 |
| P1 | O2 | Cl3 | |
|---|---|---|---|
| P1 | 1.4792 | 2.0936 | O2 | 1.4792 | 2.9479 | Cl3 | 2.0936 | 2.9479 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | Cl3 | 110.007 |