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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCD/6-31G

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/6-31G
 hartrees
Energy at 0K-390.257611
Energy at 298.15K 
HF Energy-390.060366
Nuclear repulsion energy59.909298
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
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 2163 2076 39.43      
2 A1 987 947 252.79      
3 A1 802 770 25.59      
4 E 2183 2095 165.86      
5 E 2183 2095 165.86      
6 E 916 879 104.94      
7 E 916 879 104.94      
8 E 701 673 65.55      
9 E 701 673 65.55      

Unscaled Zero Point Vibrational Energy (zpe) 5776.2 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 5542.2 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 CCD/6-31G
ABC
2.71929 0.42219 0.42219

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.537
F2 0.000 0.000 -1.171
H3 0.000 1.432 1.008
H4 -1.240 -0.716 1.008
H5 1.240 -0.716 1.008

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.70761.50761.50761.5076
F21.70762.60752.60752.6075
H31.50762.60752.48022.4802
H41.50762.60752.48022.4802
H51.50762.60752.48022.4802

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.229 F2 Si1 H4 108.229
F2 Si1 H5 108.229 H3 Si1 H4 110.685
H3 Si1 H5 110.685 H4 Si1 H5 110.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability