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

using model chemistry: CISD/cc-pV(T+d)Z

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 CISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-2689.136509
Energy at 298.15K-2689.134246
HF Energy-2688.848528
Nuclear repulsion energy122.645177
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 CISD/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 616 616 35.41      

Unscaled Zero Point Vibrational Energy (zpe) 307.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 307.7 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 CISD/cc-pV(T+d)Z
B
0.19286

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.455
Se2 0.000 0.000 0.599

Atom - Atom Distances (Å)
  Si1 Se2
Si12.0538
Se22.0538

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