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All results from a given calculation for HSiF (fluorosilylene)

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-389.283852
Energy at 298.15K 
HF Energy-388.944359
Nuclear repulsion energy48.394726
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 CCD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2064 1955 318.30      
2 A' 914 866 123.17      
3 A' 885 839 69.37      

Unscaled Zero Point Vibrational Energy (zpe) 1931.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1829.6 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 CCD/6-31G(2df,p)
ABC
7.66726 0.56279 0.52430

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.063 -0.594 0.000
F2 0.063 1.012 0.000
H3 -1.449 -0.788 0.000

Atom - Atom Distances (Å)
  Si1 F2 H3
Si11.60631.5245
F21.60632.3511
H31.52452.3511

picture of fluorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 97.316
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability