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

using model chemistry: PBEPBE/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/daug-cc-pVTZ
 hartrees
Energy at 0K-489.032558
Energy at 298.15K 
HF Energy-489.032558
Nuclear repulsion energy98.651851
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 PBEPBE/daug-cc-pVTZ
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 792 792 116.90 5.43 0.48 0.65
2 A1 311 311 13.85 0.90 0.16 0.27
3 B2 806 806 164.16 7.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 954.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 954.4 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 PBEPBE/daug-cc-pVTZ
ABC
0.96322 0.28022 0.21707

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.586
F2 0.000 1.258 -0.456
F3 0.000 -1.258 -0.456

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.63381.6338
F21.63382.5166
F31.63382.5166

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 100.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.148      
2 F -0.574      
3 F -0.574      


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 1.240 1.240
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.290 0.000 0.000
y 0.000 -25.208 0.000
z 0.000 0.000 -23.549
Traceless
 xyz
x 4.089 0.000 0.000
y 0.000 -3.289 0.000
z 0.000 0.000 -0.799
Polar
3z2-r2-1.599
x2-y24.919
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.483 0.000 0.000
y 0.000 4.803 0.000
z 0.000 0.000 4.436


<r2> (average value of r2) Å2
<r2> 51.427
(<r2>)1/2 7.171