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

using model chemistry: CCSD(T)/cc-pCVTZ

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 CCSD(T)/cc-pCVTZ
 hartrees
Energy at 0K-388.774355
Energy at 298.15K-388.773641
HF Energy-388.417320
Nuclear repulsion energy41.368713
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 CCSD(T)/cc-pCVTZ
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 859 829        

Unscaled Zero Point Vibrational Energy (zpe) 429.2 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 414.6 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 CCSD(T)/cc-pCVTZ
B
0.57364

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.631
F2 0.000 0.000 -0.981

Atom - Atom Distances (Å)
  Si1 F2
Si11.6116
F21.6116

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