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

using model chemistry: wB97X-D/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-106.799791
Energy at 298.15K 
HF Energy-106.799791
Nuclear repulsion energy118.448309
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/CEP-31G*
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 876 876 119.33 12.13 0.00 0.00
2 A1 557 557 3.21 11.95 0.51 0.67
3 A1 500 500 26.29 2.23 0.30 0.46
4 A1 212 212 0.96 0.50 0.68 0.81
5 A2 439 439 0.00 1.44 0.75 0.86
6 B1 854 854 185.27 5.77 0.75 0.86
7 B1 333 333 11.61 0.12 0.75 0.86
8 B2 750 750 656.95 1.46 0.75 0.86
9 B2 505 505 0.22 0.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2512.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2512.4 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/CEP-31G*
ABC
0.21172 0.13006 0.10260

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.388
F2 0.000 1.679 0.278
F3 0.000 -1.679 0.278
F4 1.226 0.000 -0.623
F5 -1.226 0.000 -0.623

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.68291.68291.58921.5892
F21.68293.35852.26602.2660
F31.68293.35852.26602.2660
F41.58922.26602.26602.4529
F51.58922.26602.26602.4529

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 172.479 F2 S1 F4 87.610
F2 S1 F5 87.610 F3 S1 F4 87.610
F3 S1 F5 87.610 F4 S1 F5 101.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.901      
2 F -0.299      
3 F -0.299      
4 F -0.151      
5 F -0.151      


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 0.846 0.846
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.633 0.000 0.000
y 0.000 -37.111 0.000
z 0.000 0.000 -30.137
Traceless
 xyz
x 2.991 0.000 0.000
y 0.000 -6.726 0.000
z 0.000 0.000 3.735
Polar
3z2-r27.470
x2-y26.478
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.355 0.000 0.000
y 0.000 4.390 0.000
z 0.000 0.000 2.625


<r2> (average value of r2) Å2
<r2> 88.325
(<r2>)1/2 9.398