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All results from a given calculation for SiF2 (Silicon difluoride)

using model chemistry: B97D3/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G(2df,p)
 hartrees
Energy at 0K-489.155440
Energy at 298.15K 
HF Energy-489.155440
Nuclear repulsion energy99.717658
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 B97D3/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at B97D3/6-31G(2df,p)
ABC
1.00652 0.28310 0.22096

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.573
F2 0.000 1.252 -0.446
F3 0.000 -1.252 -0.446

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.61451.6145
F21.61452.5037
F31.61452.5037

picture of Silicon difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 101.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.345      
2 F -0.172      
3 F -0.172      


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 0.723 0.723
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.787 0.000 0.000
y 0.000 -23.842 0.000
z 0.000 0.000 -22.929
Traceless
 xyz
x 3.598 0.000 0.000
y 0.000 -2.484 0.000
z 0.000 0.000 -1.115
Polar
3z2-r2-2.229
x2-y24.055
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 50.251
(<r2>)1/2 7.089