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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 energy121.711916
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
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)=FULL/Def2TZVPP
B
0.18995

See section I.F.4 to change rotational constant units
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
Si12.0695
Se22.0695

picture of Silicon Monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability