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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: BLYP/6-311G**

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/6-311G**
 hartrees
Energy at 0K-391.200175
Energy at 298.15K 
HF Energy-391.200175
Nuclear repulsion energy61.902502
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/6-311G**
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 2191 2182 32.95 253.07 0.04 0.08
2 A1 1001 997 228.92 17.67 0.68 0.81
3 A1 822 819 50.18 6.19 0.46 0.63
4 E 2199 2191 154.88 75.04 0.75 0.86
4 E 2199 2191 154.91 75.04 0.75 0.86
5 E 927 923 95.99 26.59 0.75 0.86
5 E 927 923 95.99 26.59 0.75 0.86
6 E 713 710 58.37 17.61 0.75 0.86
6 E 713 710 58.37 17.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5845.8 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 5823.0 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/6-311G**
ABC
2.80528 0.45490 0.45490

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.511
F2 0.000 0.000 -1.126
H3 0.000 1.410 0.993
H4 -1.221 -0.705 0.993
H5 1.221 -0.705 0.993

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.63741.48991.48991.4899
F21.63742.54532.54532.5453
H31.48992.54532.44182.4418
H41.48992.54532.44182.4418
H51.48992.54532.44182.4418

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.869 F2 Si1 H4 108.869
F2 Si1 H5 108.869 H3 Si1 H4 110.067
H3 Si1 H5 110.067 H4 Si1 H5 110.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.840      
2 F -0.403      
3 H -0.146      
4 H -0.146      
5 H -0.146      


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 1.467 1.467
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.019 0.000 0.000
y 0.000 -20.019 0.000
z 0.000 0.000 -21.104
Traceless
 xyz
x 0.543 0.000 0.000
y 0.000 0.543 0.000
z 0.000 0.000 -1.086
Polar
3z2-r2-2.171
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 3.767 0.000 0.000
y 0.000 3.767 0.000
z 0.000 0.000 3.124


<r2> (average value of r2) Å2
<r2> 36.723
(<r2>)1/2 6.060