Jump to
S2C1
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -339.594945 |
Energy at 298.15K | -339.595294 |
HF Energy | -339.552674 |
Nuclear repulsion energy | 5.408304 |
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 CID/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.376 |
P2 |
0.000 |
0.000 |
0.092 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -339.536578 |
Energy at 298.15K | -339.536927 |
Nuclear repulsion energy | 5.409274 |
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 CID/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.376 |
P2 |
0.000 |
0.000 |
0.092 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability