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

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G(2df,p)
 hartrees
Energy at 0K-488.948752
Energy at 298.15K 
HF Energy-488.948752
Nuclear repulsion energy100.872394
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 PBE1PBE/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 873 835 106.04 3.32 0.60 0.75
2 A1 339 325 15.72 0.55 0.22 0.36
3 B2 901 862 130.21 4.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1056.3 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1010.9 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 PBE1PBE/6-31G(2df,p)
ABC
1.00868 0.29274 0.22689

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/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 1.231 -0.446
F3 0.000 -1.231 -0.446

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.59771.5977
F21.59772.4622
F31.59772.4622

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 100.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.386      
2 F -0.193      
3 F -0.193      


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 0.770 0.770
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.648 0.000 0.000
y 0.000 -23.874 0.000
z 0.000 0.000 -23.054
Traceless
 xyz
x 3.816 0.000 0.000
y 0.000 -2.523 0.000
z 0.000 0.000 -1.293
Polar
3z2-r2-2.585
x2-y24.226
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.957 0.000 0.000
y 0.000 4.004 0.000
z 0.000 0.000 3.462


<r2> (average value of r2) Å2
<r2> 49.309
(<r2>)1/2 7.022