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S2C1
S3C1
Energy calculated at CCSD/TZVP
| hartrees |
Energy at 0K | -582.760745 |
Energy at 298.15K | -582.760799 |
HF Energy | -582.602860 |
Nuclear repulsion energy | 45.955788 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.203 |
P2 |
0.000 |
0.000 |
1.043 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
Energy calculated at CCSD/TZVP
| hartrees |
Energy at 0K | -582.760745 |
Energy at 298.15K | -582.760799 |
HF Energy | -582.602860 |
Nuclear repulsion energy | 45.955788 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.203 |
P2 |
0.000 |
0.000 |
1.043 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at CCSD/TZVP
| hartrees |
Energy at 0K | -582.733066 |
Energy at 298.15K | -582.733203 |
HF Energy | -582.534010 |
Nuclear repulsion energy | 49.037116 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.127 |
P2 |
0.000 |
0.000 |
0.977 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability