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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-489.116752
Energy at 298.15K 
HF Energy-488.910343
Nuclear repulsion energy99.620433
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 B2PLYP=FULLultrafine/6-311G*
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 849 849 131.89 4.49 0.58 0.74
2 A1 339 339 20.81 0.87 0.43 0.60
3 B2 865 865 162.67 5.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1026.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1026.6 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 B2PLYP=FULLultrafine/6-311G*
ABC
0.97126 0.28739 0.22177

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.584
F2 0.000 1.242 -0.454
F3 0.000 -1.242 -0.454

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.61891.6189
F21.61892.4849
F31.61892.4849

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 100.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.837      
2 F -0.419      
3 F -0.419      


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 1.428 1.428
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.364 0.000 0.000
y 0.000 -25.450 0.000
z 0.000 0.000 -23.280
Traceless
 xyz
x 5.001 0.000 0.000
y 0.000 -4.128 0.000
z 0.000 0.000 -0.873
Polar
3z2-r2-1.745
x2-y26.086
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.349 0.000 0.000
y 0.000 3.758 0.000
z 0.000 0.000 2.997


<r2> (average value of r2) Å2
<r2> 50.450
(<r2>)1/2 7.103