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S2C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -365.495083 |
Energy at 298.15K | -365.494220 |
HF Energy | -365.300732 |
Nuclear repulsion energy | 22.304958 |
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(T)=FULL/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.334 |
P2 |
0.000 |
0.000 |
0.445 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -365.481187 |
Energy at 298.15K | -365.480341 |
HF Energy | -365.222184 |
Nuclear repulsion energy | 23.198246 |
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(T)=FULL/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.283 |
P2 |
0.000 |
0.000 |
0.428 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability