Jump to
S2C1
Energy calculated at CID/3-21G*
| hartrees |
Energy at 0K | -363.639581 |
Energy at 298.15K | -363.638745 |
HF Energy | -363.507619 |
Nuclear repulsion energy | 22.983112 |
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) |
B1 |
0.000 |
0.000 |
-1.295 |
P2 |
0.000 |
0.000 |
0.432 |
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 | -363.611154 |
Energy at 298.15K | -363.610320 |
HF Energy | -363.434389 |
Nuclear repulsion energy | 23.766248 |
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) |
B1 |
0.000 |
0.000 |
-1.252 |
P2 |
0.000 |
0.000 |
0.417 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability