Jump to
S2C1
Energy calculated at QCISD(T)=FULL/6-31+G**
| hartrees |
Energy at 0K | -365.468667 |
Energy at 298.15K | -365.467802 |
HF Energy | -365.276525 |
Nuclear repulsion energy | 22.523242 |
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 QCISD(T)=FULL/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.321 |
P2 |
0.000 |
0.000 |
0.440 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)=FULL/6-31+G**
| hartrees |
Energy at 0K | -365.457966 |
Energy at 298.15K | -365.457123 |
HF Energy | -365.201206 |
Nuclear repulsion energy | 23.512131 |
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 QCISD(T)=FULL/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.266 |
P2 |
0.000 |
0.000 |
0.422 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability