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

using model chemistry: B1B95/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B1B95/aug-cc-pVDZ
 hartrees
Energy at 0K-689.103530
Energy at 298.15K-689.105104
Nuclear repulsion energy 
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 B1B95/aug-cc-pVDZ
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 751 719 0.00      
2 E 227 217 0.00      
2 E 227 217 0.00      
3 T2 997 955 222.54      
3 T2 997 955 222.54      
3 T2 997 955 222.54      
4 T2 342 327 45.40      
4 T2 342 327 45.40      
4 T2 342 327 45.40      

Unscaled Zero Point Vibrational Energy (zpe) 2610.1 cm-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 2500.2 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 B1B95/aug-cc-pVDZ
ABC
0.13050 0.13050 0.13050

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
F2 0.922 0.922 0.922
F3 -0.922 -0.922 0.922
F4 -0.922 0.922 -0.922
F5 0.922 -0.922 -0.922

Atom - Atom Distances (Å)
  Si1 F2 F3 F4 F5
Si11.59681.59681.59681.5968
F21.59682.60752.60752.6075
F31.59682.60752.60752.6075
F41.59682.60752.60752.6075
F51.59682.60752.60752.6075

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 B1B95/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 2.368      
2 F -0.592      
3 F -0.592      
4 F -0.592      
5 F -0.592      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.393 0.000 0.000
y 0.000 3.393 0.000
z 0.000 0.000 3.393


<r2> (average value of r2) Å2
<r2> 112.286
(<r2>)1/2 10.597