Jump to
S2C1
S3C1
Energy calculated at QCISD(TQ)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -582.842318 |
Energy at 298.15K | -582.842383 |
HF Energy | -582.626025 |
Nuclear repulsion energy | 46.342567 |
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 QCISD(TQ)/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.193 |
P2 |
0.000 |
0.000 |
1.034 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
Energy calculated at QCISD(TQ)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -582.842318 |
Energy at 298.15K | -582.842383 |
HF Energy | -582.626025 |
Nuclear repulsion energy | 46.342567 |
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 QCISD(TQ)/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.193 |
P2 |
0.000 |
0.000 |
1.034 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at QCISD(TQ)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -582.823607 |
Energy at 298.15K | -582.823732 |
HF Energy | -582.555808 |
Nuclear repulsion energy | 49.079042 |
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 QCISD(TQ)/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.126 |
P2 |
0.000 |
0.000 |
0.976 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability