Jump to
S2C1
Energy calculated at B2PLYP=FULL/6-31G**
| hartrees |
Energy at 0K | -365.862469 |
Energy at 298.15K | -365.861610 |
HF Energy | -365.807031 |
Nuclear repulsion energy | 22.657858 |
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) |
B1 |
0.000 |
0.000 |
-1.314 |
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 B2PLYP=FULL/6-31G**
| hartrees |
Energy at 0K | -365.845190 |
Energy at 298.15K | -365.844349 |
HF Energy | -365.763455 |
Nuclear repulsion energy | 23.629209 |
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) |
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