Jump to
S2C1
Energy calculated at CCD/cc-pVTZ
| hartrees |
Energy at 0K | -75.737081 |
Energy at 298.15K | -75.734055 |
HF Energy | -75.401441 |
Nuclear repulsion energy | 15.321870 |
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 CCD/cc-pVTZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.622 |
C2 |
0.000 |
0.000 |
-0.622 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/cc-pVTZ
| hartrees |
Energy at 0K | -75.757614 |
Energy at 298.15K | -75.754586 |
HF Energy | -75.496572 |
Nuclear repulsion energy | 14.568210 |
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 CCD/cc-pVTZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.654 |
C2 |
0.000 |
0.000 |
-0.654 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability