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All results from a given calculation for SOF4 (Sulfur tetrafluoride oxide)

using model chemistry: wB97X-D/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/STO-3G
 hartrees
Energy at 0K-861.091974
Energy at 298.15K 
HF Energy-861.091974
Nuclear repulsion energy371.489692
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 wB97X-D/STO-3G
Rotational Constants (cm-1) from geometry optimized at wB97X-D/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.124
O2 0.000 0.000 1.723
F3 0.000 1.695 -0.304
F4 0.000 -1.695 -0.304
F5 1.607 0.000 -0.572
F6 -1.607 0.000 -0.572

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.59831.74871.74871.75141.7514
O21.59832.64212.64212.80132.8013
F31.74872.64213.39092.35142.3514
F41.74872.64213.39092.35142.3514
F51.75142.80132.35142.35143.2139
F61.75142.80132.35142.35143.2139

picture of Sulfur tetrafluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 104.172 O2 S1 F4 104.172
O2 S1 F5 113.429 O2 S1 F6 113.429
F3 S1 F4 151.656 F3 S1 F5 84.414
F3 S1 F6 84.414 F4 S1 F5 84.414
F4 S1 F6 84.414 F5 S1 F6 133.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.967      
2 O -0.337      
3 F -0.165      
4 F -0.165      
5 F -0.150      
6 F -0.150      


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 -1.091 1.091
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.181 0.000 0.000
y 0.000 -34.115 0.000
z 0.000 0.000 -35.106
Traceless
 xyz
x 1.429 0.000 0.000
y 0.000 0.029 0.000
z 0.000 0.000 -1.457
Polar
3z2-r2-2.915
x2-y20.934
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 151.081
(<r2>)1/2 12.291