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

using model chemistry: MP2/6-311G*

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 MP2/6-311G*
 hartrees
Energy at 0K-388.651792
Energy at 298.15K-388.651076
HF Energy-388.387159
Nuclear repulsion energy41.018229
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 MP2/6-311G*
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 859 816 122.10      

Unscaled Zero Point Vibrational Energy (zpe) 429.3 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 408.0 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 MP2/6-311G*
B
0.56384

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.633
F2 0.000 0.000 -0.985

Atom - Atom Distances (Å)
  Si1 F2
Si11.6185
F21.6185

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