Jump to
S2C1
Energy calculated at MP2/6-31G
| hartrees |
Energy at 0K | -365.320577 |
Energy at 298.15K | -365.319738 |
HF Energy | -365.243095 |
Nuclear repulsion energy | 22.434429 |
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 MP2/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.327 |
P2 |
0.000 |
0.000 |
0.442 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/6-31G
| hartrees |
Energy at 0K | -365.318405 |
Energy at 298.15K | -365.317567 |
HF Energy | -365.167341 |
Nuclear repulsion energy | 22.870020 |
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 MP2/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.302 |
P2 |
0.000 |
0.000 |
0.434 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability