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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 | -488.078472 |
| Energy at 298.15K | -488.079623 |
| Nuclear repulsion energy | 93.613382 |
| 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 | 1018 | 948 | 0.27 | |||
| 2 | A1 | 386 | 360 | 20.87 | |||
| 3 | B2 | 1502 | 1399 | 394.94 |
| A | B | C |
|---|---|---|
| 1.94090 | 0.27899 | 0.24393 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 0.383 |
| O2 | 0.000 | 1.374 | -0.359 |
| O3 | 0.000 | -1.374 | -0.359 |
| P1 | O2 | O3 | |
|---|---|---|---|
| P1 | 1.5623 | 1.5623 | O2 | 1.5623 | 2.7487 | O3 | 1.5623 | 2.7487 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | O3 | 123.213 |