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All results from a given calculation for SiF4 (Silicon tetrafluoride)

using model chemistry: PBEPBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-688.707671
Energy at 298.15K-688.709320
Nuclear repulsion energy266.142655
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/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 742 735 0.00      
2 E 245 242 0.00      
2 E 245 242 0.00      
3 T2 986 975 212.81      
3 T2 986 975 212.81      
3 T2 986 975 212.81      
4 T2 358 354 43.82      
4 T2 358 354 43.82      
4 T2 358 354 43.82      

Unscaled Zero Point Vibrational Energy (zpe) 2630.8 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 2603.5 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/6-311G*
ABC
0.13098 0.13098 0.13098

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
F2 0.920 0.920 0.920
F3 -0.920 -0.920 0.920
F4 -0.920 0.920 -0.920
F5 0.920 -0.920 -0.920

Atom - Atom Distances (Å)
  Si1 F2 F3 F4 F5
Si11.59391.59391.59391.5939
F21.59392.60282.60282.6028
F31.59392.60282.60282.6028
F41.59392.60282.60282.6028
F51.59392.60282.60282.6028

picture of Silicon tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 109.471 F2 Si1 F4 109.471
F2 Si1 F5 109.471 F3 Si1 F4 109.471
F3 Si1 F5 109.471 F4 Si1 F5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.364      
2 F -0.341      
3 F -0.341      
4 F -0.341      
5 F -0.341      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.726 0.000 0.000
y 0.000 -32.726 0.000
z 0.000 0.000 -32.726
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.584 0.000 0.000
y 0.000 2.584 0.000
z 0.000 0.000 2.584


<r2> (average value of r2) Å2
<r2> 111.894
(<r2>)1/2 10.578