Jump to
S2C1
Energy calculated at MP3=FULL/3-21G
| hartrees |
Energy at 0K | -363.517600 |
Energy at 298.15K | -363.516756 |
HF Energy | -363.421080 |
Nuclear repulsion energy | 22.518009 |
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 MP3=FULL/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.322 |
P2 |
0.000 |
0.000 |
0.441 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/3-21G
| hartrees |
Energy at 0K | -363.495704 |
Energy at 298.15K | -363.494865 |
HF Energy | -363.349659 |
Nuclear repulsion energy | 23.386204 |
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 MP3=FULL/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.273 |
P2 |
0.000 |
0.000 |
0.424 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability