Jump to
S2C1
Energy calculated at CCSD(T)/cc-pVQZ
| hartrees |
Energy at 0K | -341.442743 |
Energy at 298.15K | -341.443092 |
HF Energy | -341.301199 |
Nuclear repulsion energy | 5.568216 |
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)/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.336 |
P2 |
0.000 |
0.000 |
0.089 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)/cc-pVQZ
| hartrees |
Energy at 0K | -341.399492 |
Energy at 298.15K | -341.399841 |
Nuclear repulsion energy | 5.576410 |
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)/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.335 |
P2 |
0.000 |
0.000 |
0.089 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability