All results from a given calculation for SiSe (Silicon Monoselenide)
using model chemistry: QCISD(TQ)=FULL/Def2TZVPP
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C*V |
1Σ |
Energy calculated at QCISD(TQ)=FULL/Def2TZVPP
| | hartrees |
| Energy at 0K | -2689.402478 |
| Energy at 298.15K | |
| HF Energy | -2688.798136 |
| Nuclear repulsion energy | 121.711916 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(TQ)=FULL/Def2TZVPP
Geometric Data calculated at QCISD(TQ)=FULL/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
-1.466 |
| Se2 |
0.000 |
0.000 |
0.604 |
Atom - Atom Distances (Å)
| |
Si1 |
Se2 |
| Si1 | | 2.0695 |
Se2 | 2.0695 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability