Jump to
S2C1
Energy calculated at CCSD/cc-pVTZ
| | hartrees |
| Energy at 0K | -326.850579 |
| Energy at 298.15K | -326.848842 |
| HF Energy | -326.644292 |
| Nuclear repulsion energy | 25.775440 |
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/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.517 |
| C2 |
0.000 |
0.000 |
-1.207 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD/cc-pVTZ
| | hartrees |
| Energy at 0K | -326.814205 |
| Energy at 298.15K | -326.812485 |
| HF Energy | -326.533867 |
| Nuclear repulsion energy | 26.820806 |
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/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.497 |
| C2 |
0.000 |
0.000 |
-1.160 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability