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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: BLYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-386.250545
Energy at 298.15K 
HF Energy-386.250545
Nuclear repulsion energy61.625961
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/STO-3G
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 2510 2322 27.82 73.49 0.03 0.06
2 A1 1097 1015 206.13 9.65 0.70 0.82
3 A1 858 794 2.88 3.60 0.42 0.59
4 E 2556 2365 56.86 39.66 0.75 0.86
4 E 2556 2365 56.86 39.66 0.75 0.86
5 E 1069 989 66.04 20.77 0.75 0.86
5 E 1069 989 66.03 20.77 0.75 0.86
6 E 736 680 63.63 6.36 0.75 0.86
6 E 736 680 63.63 6.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6592.6 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 6099.5 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/STO-3G
ABC
2.96043 0.44447 0.44447

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.516
F2 0.000 0.000 -1.143
H3 0.000 1.372 1.021
H4 -1.188 -0.686 1.021
H5 1.188 -0.686 1.021

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.65921.46241.46241.4624
F21.65922.56282.56282.5628
H31.46242.56282.37702.3770
H41.46242.56282.37702.3770
H51.46242.56282.37702.3770

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 110.210 F2 Si1 H4 110.210
F2 Si1 H5 110.210 H3 Si1 H4 108.723
H3 Si1 H5 108.723 H4 Si1 H5 108.723
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.623      
2 F -0.207      
3 H -0.138      
4 H -0.138      
5 H -0.138      


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 0.352 0.352
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.646 0.000 0.000
y 0.000 -17.646 0.000
z 0.000 0.000 -18.569
Traceless
 xyz
x 0.462 0.000 0.000
y 0.000 0.462 0.000
z 0.000 0.000 -0.923
Polar
3z2-r2-1.847
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 1.488 0.000 0.000
y 0.000 1.488 0.000
z 0.000 0.000 1.783


<r2> (average value of r2) Å2
<r2> 35.482
(<r2>)1/2 5.957