All results from a given calculation for Cl3PO (Phosphoryl chloride)
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 |
C3V |
1A1 |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -1794.800113 |
Energy at 298.15K | |
HF Energy | -1794.089351 |
Nuclear repulsion energy | 463.427807 |
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 C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.419 |
O2 |
0.000 |
0.000 |
1.885 |
Cl3 |
0.000 |
1.826 |
-0.419 |
Cl4 |
1.582 |
-0.913 |
-0.419 |
Cl5 |
-1.582 |
-0.913 |
-0.419 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
Cl3 |
Cl4 |
Cl5 |
P1 | | 1.4654 | 2.0097 | 2.0097 | 2.0097 |
O2 | 1.4654 | | 2.9399 | 2.9399 | 2.9399 | Cl3 | 2.0097 | 2.9399 | | 3.1635 | 3.1635 | Cl4 | 2.0097 | 2.9399 | 3.1635 | | 3.1635 | Cl5 | 2.0097 | 2.9399 | 3.1635 | 3.1635 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
P1 |
Cl3 |
114.655 |
|
O2 |
P1 |
Cl4 |
114.655 |
O2 |
P1 |
Cl5 |
114.655 |
|
Cl3 |
P1 |
Cl4 |
103.826 |
Cl3 |
P1 |
Cl5 |
103.826 |
|
Cl4 |
P1 |
Cl5 |
103.826 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability