| |
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 | -488.332347 |
| Energy at 298.15K | -488.333518 |
| HF Energy | -487.967257 |
| Nuclear repulsion energy | 96.958575 |
| 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 | 1091 | 1038 | 2.74 | |||
| 2 | A1 | 389 | 370 | 31.40 | |||
| 3 | B2 | 2553 | 2428 | 5257.08 |
| A | B | C |
|---|---|---|
| 3.17963 | 0.27576 | 0.25376 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 0.300 |
| O2 | 0.000 | 1.382 | -0.281 |
| O3 | 0.000 | -1.382 | -0.281 |
| P1 | O2 | O3 | |
|---|---|---|---|
| P1 | 1.4993 | 1.4993 | O2 | 1.4993 | 2.7647 | O3 | 1.4993 | 2.7647 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | O3 | 134.447 |