Jump to
S2C1
Energy calculated at MP2=FULL/6-31G*
| hartrees |
Energy at 0K | -365.423806 |
Energy at 298.15K | -365.422977 |
HF Energy | -365.274936 |
Nuclear repulsion energy | 23.126416 |
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/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.287 |
P2 |
0.000 |
0.000 |
0.429 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31G*
| hartrees |
Energy at 0K | -365.418019 |
Energy at 298.15K | -365.417181 |
HF Energy | -365.198146 |
Nuclear repulsion energy | 23.426430 |
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/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.271 |
P2 |
0.000 |
0.000 |
0.424 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability