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

using model chemistry: HF/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 HF/STO-3G
 hartrees
Energy at 0K-858.734006
Energy at 298.15K 
HF Energy-858.734006
Nuclear repulsion energy376.279595
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 HF/STO-3G
Rotational Constants (cm-1) from geometry optimized at HF/STO-3G
ABC
0.09884 0.09883 0.08889

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.081
O2 0.000 0.000 1.924
F3 0.000 1.580 -0.463
F4 0.000 -1.580 -0.463
F5 1.580 0.000 -0.463
F6 -1.580 0.000 -0.463

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.84381.67071.67071.67081.6708
O21.84382.86312.86312.86312.8631
F31.67072.86313.15932.23412.2341
F41.67072.86313.15932.23412.2341
F51.67082.86312.23412.23413.1596
F61.67082.86312.23412.23413.1596

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 109.004 O2 S1 F4 109.004
O2 S1 F5 109.002 O2 S1 F6 109.002
F3 S1 F4 141.993 F3 S1 F5 83.914
F3 S1 F6 83.914 F4 S1 F5 83.914
F4 S1 F6 83.914 F5 S1 F6 141.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.097      
2 O -0.261      
3 F -0.209      
4 F -0.209      
5 F -0.209      
6 F -0.209      


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 -1.134 1.134
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.578 0.000 0.000
y 0.000 -34.577 0.000
z 0.000 0.000 -35.015
Traceless
 xyz
x 0.218 0.000 0.000
y 0.000 0.220 0.000
z 0.000 0.000 -0.437
Polar
3z2-r2-0.875
x2-y2-0.001
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.661 0.000 0.000
y 0.000 2.660 0.000
z 0.000 0.000 2.106


<r2> (average value of r2) Å2
<r2> 148.989
(<r2>)1/2 12.206