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

using model chemistry: B3LYP/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-689.066806
Energy at 298.15K-689.068165
Nuclear repulsion energy257.171400
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 B3LYP/SDD
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 680 654 0.00      
2 E 212 204 0.00      
2 E 212 204 0.00      
3 T2 932 896 194.02      
3 T2 932 896 194.02      
3 T2 932 896 194.02      
4 T2 321 308 67.59      
4 T2 321 308 67.59      
4 T2 321 308 67.59      

Unscaled Zero Point Vibrational Energy (zpe) 2429.8 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 2335.8 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 B3LYP/SDD
ABC
0.12230 0.12230 0.12230

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
F2 0.952 0.952 0.952
F3 -0.952 -0.952 0.952
F4 -0.952 0.952 -0.952
F5 0.952 -0.952 -0.952

Atom - Atom Distances (Å)
  Si1 F2 F3 F4 F5
Si11.64951.64951.64951.6495
F21.64952.69362.69362.6936
F31.64952.69362.69362.6936
F41.64952.69362.69362.6936
F51.64952.69362.69362.6936

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 B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.845      
2 F -0.461      
3 F -0.461      
4 F -0.461      
5 F -0.461      


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 -35.347 0.000 0.000
y 0.000 -35.347 0.000
z 0.000 0.000 -35.347
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 2.575 0.000 0.000
y 0.000 2.575 0.000
z 0.000 0.000 2.575


<r2> (average value of r2) Å2
<r2> 120.024
(<r2>)1/2 10.956