Jump to
S2C1
Energy calculated at QCISD/6-31G**
| hartrees |
Energy at 0K | -62.478558 |
Energy at 298.15K | -62.476089 |
HF Energy | -62.314791 |
Nuclear repulsion energy | 10.615570 |
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/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.816 |
C2 |
0.000 |
0.000 |
0.680 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31G**
| hartrees |
Energy at 0K | -62.454321 |
Energy at 298.15K | -62.451857 |
Nuclear repulsion energy | 10.905884 |
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/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.794 |
C2 |
0.000 |
0.000 |
0.662 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability