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All results from a given calculation for SiF (silicon monofluoride)

using model chemistry: QCISD(TQ)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at QCISD(TQ)/cc-pVQZ
 hartrees
Energy at 0K-388.808804
Energy at 298.15K-388.808091
HF Energy-388.429561
Nuclear repulsion energy41.436479
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)/cc-pVQZ
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 865 865        

Unscaled Zero Point Vibrational Energy (zpe) 432.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 432.4 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(TQ)/cc-pVQZ
B
0.57552

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.630
F2 0.000 0.000 -0.979

Atom - Atom Distances (Å)
  Si1 F2
Si11.6090
F21.6090

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