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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-391.153133
Energy at 298.15K 
HF Energy-391.153133
Nuclear repulsion energy61.603468
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 BLYP/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 2197 2185 39.92 247.69 0.04 0.08
2 A1 966 961 217.00 10.17 0.65 0.79
3 A1 806 802 77.68 7.99 0.39 0.56
4 E 2212 2200 163.25 68.86 0.75 0.86
4 E 2212 2200 163.27 68.87 0.75 0.86
5 E 940 935 81.75 15.81 0.75 0.86
5 E 940 935 81.75 15.81 0.75 0.86
6 E 695 691 45.70 16.56 0.75 0.86
6 E 695 691 45.69 16.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5830.8 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 5799.9 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 BLYP/6-31+G**
ABC
2.77843 0.45024 0.45024

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.518
F2 0.000 0.000 -1.132
H3 0.000 1.417 0.981
H4 -1.227 -0.708 0.981
H5 1.227 -0.708 0.981

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.64941.49031.49031.4903
F21.64942.54342.54342.5434
H31.49032.54342.45362.4536
H41.49032.54342.45362.4536
H51.49032.54342.45362.4536

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.099 F2 Si1 H4 108.099
F2 Si1 H5 108.099 H3 Si1 H4 110.808
H3 Si1 H5 110.808 H4 Si1 H5 110.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.612      
2 F -0.365      
3 H -0.082      
4 H -0.082      
5 H -0.082      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.699 1.699
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.078 0.000 0.000
y 0.000 -20.078 0.000
z 0.000 0.000 -21.361
Traceless
 xyz
x 0.641 0.000 0.000
y 0.000 0.641 0.000
z 0.000 0.000 -1.282
Polar
3z2-r2-2.565
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.864 0.000 0.000
y 0.000 3.865 0.000
z 0.000 0.000 3.377


<r2> (average value of r2) Å2
<r2> 36.991
(<r2>)1/2 6.082