Jump to
S2C1
Vibrational Frequencies calculated at CID/3-21G*
Geometric Data calculated at CID/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CID/3-21G*
| hartrees |
Energy at 0K | -796.647159 |
Energy at 298.15K | -796.647438 |
Nuclear repulsion energy | 67.230427 |
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 CID/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
-1.066 |
Cl2 |
0.000 |
0.000 |
0.941 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability