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

using model chemistry: MP4/6-311G*

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 MP4/6-311G*
 hartrees
Energy at 0K-388.671502
Energy at 298.15K-388.670782
HF Energy-388.387063
Nuclear repulsion energy40.908640
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 MP4/6-311G*
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 844 810        

Unscaled Zero Point Vibrational Energy (zpe) 422.0 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 404.7 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 MP4/6-311G*
B
0.56095

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.638
F2 0.000 0.000 -0.992

Atom - Atom Distances (Å)
  Si1 F2
Si11.6297
F21.6297

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