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

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-388.457578
Energy at 298.15K-388.456837
HF Energy-388.295929
Nuclear repulsion energy38.760015
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=FULL/6-31G
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 781 742 72.19      

Unscaled Zero Point Vibrational Energy (zpe) 390.7 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 371.2 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=FULL/6-31G
B
0.50347

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.673
F2 0.000 0.000 -1.047

Atom - Atom Distances (Å)
  Si1 F2
Si11.7202
F21.7202

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