All results from a given calculation for PPO (Phosphorus oxide phosphide)
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 |
C*V |
1Σ |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -756.640390 |
Energy at 298.15K | |
HF Energy | -756.229688 |
Nuclear repulsion energy | 124.959594 |
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 C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
1.445 |
P2 |
0.000 |
0.000 |
-0.432 |
O3 |
0.000 |
0.000 |
-1.899 |
Atom - Atom Distances (Å)
|
P1 |
P2 |
O3 |
P1 | | 1.8770 | 3.3442 |
P2 | 1.8770 | | 1.4671 | O3 | 3.3442 | 1.4671 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
P2 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability