All results from a given calculation for P4 (Phosphorus tetramer)
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 |
TD |
1A1 |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -1363.357080 |
Energy at 298.15K | |
HF Energy | -1362.898872 |
Nuclear repulsion energy | 324.623124 |
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 Td
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.780 |
0.780 |
0.780 |
P2 |
-0.780 |
-0.780 |
0.780 |
P3 |
-0.780 |
0.780 |
-0.780 |
P4 |
0.780 |
-0.780 |
-0.780 |
Atom - Atom Distances (Å)
|
P1 |
P2 |
P3 |
P4 |
P1 | | 2.2070 | 2.2070 | 2.2070 |
P2 | 2.2070 | | 2.2070 | 2.2070 | P3 | 2.2070 | 2.2070 | | 2.2070 | P4 | 2.2070 | 2.2070 | 2.2070 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
P2 |
P3 |
60.000 |
|
P1 |
P2 |
P4 |
60.000 |
P1 |
P3 |
P2 |
60.000 |
|
P1 |
P3 |
P4 |
60.000 |
P1 |
P4 |
P2 |
60.000 |
|
P1 |
P4 |
P3 |
60.000 |
P2 |
P1 |
P3 |
60.000 |
|
P2 |
P1 |
P4 |
60.000 |
P2 |
P3 |
P4 |
60.000 |
|
P2 |
P4 |
P3 |
60.000 |
P3 |
P1 |
P4 |
60.000 |
|
P3 |
P2 |
P4 |
60.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability