All results from a given calculation for HPO (Hydrogen phosphorus oxide)
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 |
CS |
1A' |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -416.425465 |
| Energy at 298.15K | |
| HF Energy | -416.125459 |
| Nuclear repulsion energy | 49.799647 |
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 Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| P1 |
0.058 |
-0.479 |
0.000 |
| O2 |
0.058 |
1.007 |
0.000 |
| H3 |
-1.335 |
-0.864 |
0.000 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
H3 |
| P1 | | 1.4864 | 1.4455 |
O2 | 1.4864 | | 2.3329 | H3 | 1.4455 | 2.3329 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O2 |
P1 |
H3 |
105.433 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability