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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: HF/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-29.410226
Energy at 298.15K 
HF Energy-29.410226
Nuclear repulsion energy18.593360
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 HF/CEP-121G*
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 2358 2131 37.46 230.99 0.05 0.10
2 A1 1060 958 266.62 12.54 0.69 0.82
3 A1 890 804 101.55 3.38 0.38 0.55
4 E 2365 2136 203.87 70.35 0.75 0.86
4 E 2365 2136 203.87 70.35 0.75 0.86
5 E 1033 933 135.06 18.41 0.75 0.86
5 E 1033 933 135.06 18.41 0.75 0.86
6 E 775 700 74.90 12.52 0.75 0.86
6 E 775 700 74.90 12.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6326.5 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 5715.3 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 HF/CEP-121G*
ABC
2.80736 0.47173 0.47173

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.503
F2 0.000 0.000 -1.104
H3 0.000 1.409 0.964
H4 -1.220 -0.705 0.964
H5 1.220 -0.705 0.964

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60731.48251.48251.4825
F21.60732.50222.50222.5022
H31.48252.50222.44092.4409
H41.48252.50222.44092.4409
H51.48252.50222.44092.4409

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.087 F2 Si1 H4 108.087
F2 Si1 H5 108.087 H3 Si1 H4 110.819
H3 Si1 H5 110.819 H4 Si1 H5 110.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.720      
2 F -0.459      
3 H -0.087      
4 H -0.087      
5 H -0.087      


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 1.668 1.668
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.545 0.000 0.000
y 0.000 -18.545 0.000
z 0.000 0.000 -19.999
Traceless
 xyz
x 0.727 0.000 0.000
y 0.000 0.727 0.000
z 0.000 0.000 -1.454
Polar
3z2-r2-2.907
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 3.316 0.000 0.000
y 0.000 3.316 0.000
z 0.000 0.000 2.660


<r2> (average value of r2) Å2
<r2> 30.174
(<r2>)1/2 5.493