All results from a given calculation for PO2 (Phosphorus dioxide)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2V |
2A1 |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -490.870537 |
Energy at 298.15K | |
HF Energy | -490.413009 |
Nuclear repulsion energy | 98.612207 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.287 |
O2 |
0.000 |
1.358 |
-0.269 |
O3 |
0.000 |
-1.358 |
-0.269 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
O3 |
P1 | | 1.4673 | 1.4673 |
O2 | 1.4673 | | 2.7150 | O3 | 1.4673 | 2.7150 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
P1 |
O3 |
135.387 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability