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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-389.859065
Energy at 298.15K-389.862457
Nuclear repulsion energy63.133778
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 LSDA/6-31G(2df,p)
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 2175 2140 25.55      
2 A1 965 949 184.69      
3 A1 884 870 4.22      
4 E 2188 2153 109.56      
4 E 2188 2153 109.56      
5 E 902 888 60.68      
5 E 902 888 60.69      
6 E 696 685 45.04      
6 E 696 685 45.04      

Unscaled Zero Point Vibrational Energy (zpe) 5798.6 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 5705.8 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 LSDA/6-31G(2df,p)
ABC
2.78546 0.47827 0.47827

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.496
F2 0.000 0.000 -1.096
H3 0.000 1.415 0.974
H4 -1.225 -0.707 0.974
H5 1.225 -0.707 0.974

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.59111.49361.49361.4936
F21.59112.50712.50712.5071
H31.49362.50712.45052.4505
H41.49362.50712.45052.4505
H51.49362.50712.45052.4505

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.692 F2 Si1 H4 108.692
F2 Si1 H5 108.692 H3 Si1 H4 110.239
H3 Si1 H5 110.239 H4 Si1 H5 110.239
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.017      
2 F -0.124      
3 H 0.036      
4 H 0.036      
5 H 0.036      


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 1.044 1.044
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.470 0.000 0.000
y 0.000 -19.470 0.000
z 0.000 0.000 -20.193
Traceless
 xyz
x 0.361 0.000 0.000
y 0.000 0.361 0.000
z 0.000 0.000 -0.722
Polar
3z2-r2-1.445
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 3.776 0.000 0.000
y 0.000 3.776 0.000
z 0.000 0.000 3.301


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000