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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 | C2V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -491.657034 |
| Energy at 298.15K | -491.658186 |
| HF Energy | -491.450216 |
| Nuclear repulsion energy | 97.921202 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 1054 | 1011 | 2.99 | |||
| 2 | A1 | 386 | 370 | 27.39 | |||
| 3 | B2 | 1343 | 1289 | 99.57 |
| A | B | C |
|---|---|---|
| 3.21636 | 0.28162 | 0.25895 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 0.290 |
| O2 | 0.000 | 1.360 | -0.272 |
| O3 | 0.000 | -1.360 | -0.272 |
| P1 | O2 | O3 | |
|---|---|---|---|
| P1 | 1.4718 | 1.4718 | O2 | 1.4718 | 2.7204 | O3 | 1.4718 | 2.7204 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | O3 | 135.089 |