Jump to
S2C1
Energy calculated at QCISD/6-311G*
| hartrees |
Energy at 0K | -365.472215 |
Energy at 298.15K | -365.471356 |
HF Energy | -365.299189 |
Nuclear repulsion energy | 22.635935 |
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 QCISD/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.315 |
P2 |
0.000 |
0.000 |
0.438 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-311G*
| hartrees |
Energy at 0K | -365.455419 |
Energy at 298.15K | -365.454576 |
HF Energy | -365.225276 |
Nuclear repulsion energy | 23.616364 |
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 QCISD/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.260 |
P2 |
0.000 |
0.000 |
0.420 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability