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

using model chemistry: wB97X-D/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/CEP-121G*
 hartrees
Energy at 0K-52.335525
Energy at 298.15K 
HF Energy-52.335525
Nuclear repulsion energy28.548479
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 wB97X-D/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 816 816 145.83 3.55 0.65 0.79
2 A1 328 328 17.46 0.94 0.31 0.48
3 B2 830 830 178.16 5.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 987.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 987.3 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 wB97X-D/CEP-121G*
ABC
0.95045 0.28443 0.21892

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.590
F2 0.000 1.249 -0.459
F3 0.000 -1.249 -0.459

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.63111.6311
F21.63112.4979
F31.63112.4979

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 99.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.660      
2 F -0.330      
3 F -0.330      


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 1.403 1.403
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.403 0.000 0.000
y 0.000 -23.978 0.000
z 0.000 0.000 -22.118
Traceless
 xyz
x 4.645 0.000 0.000
y 0.000 -3.717 0.000
z 0.000 0.000 -0.928
Polar
3z2-r2-1.856
x2-y25.575
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.695 0.000 0.000
y 0.000 4.027 0.000
z 0.000 0.000 3.426


<r2> (average value of r2) Å2
<r2> 39.609
(<r2>)1/2 6.294