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

using model chemistry: MP3/cc-pVTZ

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 MP3/cc-pVTZ
 hartrees
Energy at 0K-388.747287
Energy at 298.15K-388.746578
HF Energy-388.415026
Nuclear repulsion energy41.424022
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 MP3/cc-pVTZ
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 878 829 137.58      

Unscaled Zero Point Vibrational Energy (zpe) 438.8 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 414.5 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 MP3/cc-pVTZ
B
0.57506

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

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 -0.980

Atom - Atom Distances (Å)
  Si1 F2
Si11.6096
F21.6096

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