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

using model chemistry: CISD/3-21G

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 CISD/3-21G
 hartrees
Energy at 0K-386.453344
Energy at 298.15K-386.452638
HF Energy-386.303757
Nuclear repulsion energy40.245458
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 CISD/3-21G
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 891 839 51.17      

Unscaled Zero Point Vibrational Energy (zpe) 445.5 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 419.3 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 CISD/3-21G
B
0.54280

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.648
F2 0.000 0.000 -1.008

Atom - Atom Distances (Å)
  Si1 F2
Si11.6567
F21.6567

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