Jump to
S2C1
Energy calculated at CCSD/cc-pVTZ
| hartrees |
Energy at 0K | -365.517771 |
Energy at 298.15K | -365.516917 |
HF Energy | -365.314271 |
Nuclear repulsion energy | 22.737904 |
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 CCSD/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.309 |
P2 |
0.000 |
0.000 |
0.436 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD/cc-pVTZ
| hartrees |
Energy at 0K | -365.495570 |
Energy at 298.15K | -365.494730 |
HF Energy | -365.237164 |
Nuclear repulsion energy | 23.699833 |
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 CCSD/cc-pVTZ
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