Jump to
S2C1
Energy calculated at QCISD(T)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -365.487579 |
Energy at 298.15K | -365.486709 |
HF Energy | -365.300353 |
Nuclear repulsion energy | 22.192304 |
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)/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.341 |
P2 |
0.000 |
0.000 |
0.447 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -365.474978 |
Energy at 298.15K | -365.474130 |
HF Energy | -365.221893 |
Nuclear repulsion energy | 23.144599 |
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)/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.286 |
P2 |
0.000 |
0.000 |
0.429 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability