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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-388.586159
Energy at 298.15K-388.585449
HF Energy-388.342137
Nuclear repulsion energy40.985985
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/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 886 837        

Unscaled Zero Point Vibrational Energy (zpe) 443.2 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 418.5 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 CCSD/6-31G*
B
0.56307

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.637
F2 0.000 0.000 -0.990

Atom - Atom Distances (Å)
  Si1 F2
Si11.6266
F21.6266

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