Jump to
S2C1
Energy calculated at CCSD(T)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -62.502519 |
Energy at 298.15K | -62.500034 |
HF Energy | -62.325173 |
Nuclear repulsion energy | 10.365126 |
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)/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.835 |
C2 |
0.000 |
0.000 |
0.696 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -62.482040 |
Energy at 298.15K | -62.479580 |
Nuclear repulsion energy | 11.016425 |
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)/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.786 |
C2 |
0.000 |
0.000 |
0.655 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability