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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 | -491.268682 |
| Energy at 298.15K | -491.269855 |
| Nuclear repulsion energy | 98.730120 |
| 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 | 1100 | 1043 | 6.79 | |||
| 2 | A1 | 394 | 374 | 33.06 | |||
| 3 | B2 | 1479 | 1402 | 141.93 |
| A | B | C |
|---|---|---|
| 3.69754 | 0.28133 | 0.26144 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 0.278 |
| O2 | 0.000 | 1.369 | -0.260 |
| O3 | 0.000 | -1.369 | -0.260 |
| P1 | O2 | O3 | |
|---|---|---|---|
| P1 | 1.4707 | 1.4707 | O2 | 1.4707 | 2.7373 | O3 | 1.4707 | 2.7373 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | O3 | 137.063 |