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S2C1
S3C1
Energy calculated at CCSD/aug-cc-pVQZ
| hartrees |
Energy at 0K | -582.827065 |
Energy at 298.15K | -582.827123 |
HF Energy | -582.626014 |
Nuclear repulsion energy | 46.364394 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CCSD/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.192 |
P2 |
0.000 |
0.000 |
1.033 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
Energy calculated at CCSD/aug-cc-pVQZ
| hartrees |
Energy at 0K | -582.827065 |
Energy at 298.15K | -582.827123 |
HF Energy | -582.626014 |
Nuclear repulsion energy | 46.364394 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CCSD/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.192 |
P2 |
0.000 |
0.000 |
1.033 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at CCSD/aug-cc-pVQZ
| hartrees |
Energy at 0K | -582.800667 |
Energy at 298.15K | -582.800803 |
HF Energy | -582.555733 |
Nuclear repulsion energy | 49.346571 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CCSD/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.120 |
P2 |
0.000 |
0.000 |
0.971 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability