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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-390.455981
Energy at 298.15K 
HF Energy-390.159350
Nuclear repulsion energy62.400244
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2344 2209 39.22      
2 A1 1029 970 280.96      
3 A1 865 815 88.05      
4 E 2355 2219 167.82      
5 E 2355 2219 167.82      
6 E 1007 949 113.93      
7 E 1007 949 113.93      
8 E 737 695 60.91      
9 E 737 695 60.91      

Unscaled Zero Point Vibrational Energy (zpe) 6217.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5858.9 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/6-31+G**
ABC
2.85516 0.46174 0.46174

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.512
F2 0.000 0.000 -1.118
H3 0.000 1.397 0.965
H4 -1.210 -0.699 0.965
H5 1.210 -0.699 0.965

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.62941.46921.46921.4692
F21.62942.50842.50842.5084
H31.46922.50842.42042.4204
H41.46922.50842.42042.4204
H51.46922.50842.42042.4204

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 107.987 F2 Si1 H4 107.987
F2 Si1 H5 107.987 H3 Si1 H4 110.913
H3 Si1 H5 110.913 H4 Si1 H5 110.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability