Jump to
S2C1
S3C1
Energy calculated at MP2=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -582.897624 |
Energy at 298.15K | -582.897712 |
HF Energy | -582.621026 |
Nuclear repulsion energy | 47.130156 |
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 MP2=FULL/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.173 |
P2 |
0.000 |
0.000 |
1.017 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
Energy calculated at MP2=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -582.897624 |
Energy at 298.15K | -582.897712 |
HF Energy | -582.621026 |
Nuclear repulsion energy | 47.130156 |
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 MP2=FULL/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.173 |
P2 |
0.000 |
0.000 |
1.017 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at MP2=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -582.881869 |
Energy at 298.15K | -582.882061 |
HF Energy | -582.550112 |
Nuclear repulsion energy | 50.371308 |
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 MP2=FULL/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.097 |
P2 |
0.000 |
0.000 |
0.951 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability