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All results from a given calculation for SiSe (Silicon Monoselenide)

using model chemistry: QCISD(T)=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(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-2689.405816
Energy at 298.15K-2689.403526
HF Energy-2688.797907
Nuclear repulsion energy121.280075
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(T)=FULL/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 573 573        

Unscaled Zero Point Vibrational Energy (zpe) 286.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 286.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/Def2TZVPP
B
0.18860

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.471
Se2 0.000 0.000 0.606

Atom - Atom Distances (Å)
  Si1 Se2
Si12.0769
Se22.0769

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