Jump to
S2C1
Energy calculated at QCISD(T)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -365.625393 |
Energy at 298.15K | -365.624533 |
HF Energy | -365.319023 |
Nuclear repulsion energy | 22.711296 |
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(T)=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.311 |
P2 |
0.000 |
0.000 |
0.437 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -365.615401 |
Energy at 298.15K | -365.614559 |
HF Energy | -365.241864 |
Nuclear repulsion energy | 23.694823 |
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(T)=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.256 |
P2 |
0.000 |
0.000 |
0.419 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability