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All results from a given calculation for SF4 (Sulfur tetrafluoride)

using model chemistry: wB97X-D/6-311G*

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/6-311G*
 hartrees
Energy at 0K-797.467739
Energy at 298.15K 
HF Energy-797.467739
Nuclear repulsion energy293.843731
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/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 857 857 125.38 11.08 0.00 0.00
2 A1 549 549 4.03 10.65 0.49 0.66
3 A1 499 499 27.54 1.98 0.28 0.43
4 A1 207 207 1.06 0.47 0.72 0.84
5 A2 438 438 0.00 1.65 0.75 0.86
6 B1 829 829 180.20 4.83 0.75 0.86
7 B1 333 333 14.44 0.15 0.75 0.86
8 B2 735 735 605.21 1.36 0.75 0.86
9 B2 504 504 0.87 0.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2475.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2475.1 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 wB97X-D/6-311G*
ABC
0.21421 0.13167 0.10324

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.385
F2 0.000 1.673 0.270
F3 0.000 -1.673 0.270
F4 1.225 0.000 -0.612
F5 -1.225 0.000 -0.612

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.67671.67671.57901.5790
F21.67673.34542.25262.2526
F31.67673.34542.25262.2526
F41.57902.25262.25262.4491
F51.57902.25262.25262.4491

picture of Sulfur tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 172.105 F2 S1 F4 87.509
F2 S1 F5 87.509 F3 S1 F4 87.509
F3 S1 F5 87.509 F4 S1 F5 101.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.301      
2 F -0.384      
3 F -0.384      
4 F -0.266      
5 F -0.266      


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 1.120 1.120
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.784 0.000 0.000
y 0.000 -38.497 0.000
z 0.000 0.000 -30.717
Traceless
 xyz
x 2.823 0.000 0.000
y 0.000 -7.246 0.000
z 0.000 0.000 4.423
Polar
3z2-r28.846
x2-y26.712
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.055 0.000 0.000
y 0.000 4.045 0.000
z 0.000 0.000 2.299


<r2> (average value of r2) Å2
<r2> 108.798
(<r2>)1/2 10.431