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S2C1
Vibrational Frequencies calculated at MP2=FULL/STO-3G
Geometric Data calculated at MP2=FULL/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2=FULL/STO-3G
| hartrees |
Energy at 0K | -791.444342 |
Energy at 298.15K | -791.444612 |
Nuclear repulsion energy | 64.425208 |
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/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
-1.113 |
Cl2 |
0.000 |
0.000 |
0.982 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability