Jump to
S2C1
Energy calculated at MP2/cc-pVQZ
| hartrees |
Energy at 0K | -62.506668 |
Energy at 298.15K | -62.504191 |
HF Energy | -62.339849 |
Nuclear repulsion energy | 10.712743 |
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 MP2/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.808 |
C2 |
0.000 |
0.000 |
0.674 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/cc-pVQZ
| hartrees |
Energy at 0K | -62.489226 |
Energy at 298.15K | -62.486786 |
Nuclear repulsion energy | 11.483412 |
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 MP2/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.754 |
C2 |
0.000 |
0.000 |
0.628 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability