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S2C1
S3C1
Energy calculated at MP2/aug-cc-pVTZ
| hartrees |
Energy at 0K | -582.787342 |
Energy at 298.15K | -582.787415 |
HF Energy | -582.621450 |
Nuclear repulsion energy | 46.768036 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.182 |
P2 |
0.000 |
0.000 |
1.024 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
Energy calculated at MP2/aug-cc-pVTZ
| hartrees |
Energy at 0K | -582.787342 |
Energy at 298.15K | -582.787415 |
HF Energy | -582.621450 |
Nuclear repulsion energy | 46.768036 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.182 |
P2 |
0.000 |
0.000 |
1.024 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at MP2/aug-cc-pVTZ
| hartrees |
Energy at 0K | -582.769624 |
Energy at 298.15K | -582.769810 |
HF Energy | -582.550566 |
Nuclear repulsion energy | 50.064453 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.104 |
P2 |
0.000 |
0.000 |
0.957 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability