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S2C1
S3C1
Energy calculated at B2PLYP=FULL/6-31G
| hartrees |
Energy at 0K | -583.375700 |
Energy at 298.15K | -583.375710 |
HF Energy | -583.349525 |
Nuclear repulsion energy | 44.540940 |
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 B2PLYP=FULL/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.241 |
P2 |
0.000 |
0.000 |
1.076 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S3C1
Energy calculated at B2PLYP=FULL/6-31G
| hartrees |
Energy at 0K | -583.375700 |
Energy at 298.15K | -583.375710 |
HF Energy | -583.349525 |
Nuclear repulsion energy | 44.540940 |
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 B2PLYP=FULL/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.241 |
P2 |
0.000 |
0.000 |
1.076 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at B2PLYP=FULL/6-31G
| hartrees |
Energy at 0K | -583.349260 |
Energy at 298.15K | -583.349379 |
HF Energy | -583.301895 |
Nuclear repulsion energy | 48.061776 |
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 B2PLYP=FULL/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.150 |
P2 |
0.000 |
0.000 |
0.997 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability