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

using model chemistry: wB97X-D/6-31G*

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/6-31G*
 hartrees
Energy at 0K-797.336767
Energy at 298.15K 
HF Energy-797.336767
Nuclear repulsion energy295.389528
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 900 854 108.32 10.18 0.00 0.00
2 A1 603 572 3.05 8.41 0.49 0.66
3 A1 509 483 23.42 1.33 0.32 0.49
4 A1 197 187 0.53 0.36 0.73 0.85
5 A2 452 429 0.00 1.17 0.75 0.86
6 B1 885 839 161.69 3.89 0.75 0.86
7 B1 345 327 10.72 0.09 0.75 0.86
8 B2 826 783 549.95 1.15 0.75 0.86
9 B2 516 489 3.03 0.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2616.0 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2481.3 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/6-31G*
ABC
0.21404 0.13465 0.10449

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.389
F2 0.000 1.653 0.260
F3 0.000 -1.653 0.260
F4 1.230 0.000 -0.605
F5 -1.230 0.000 -0.605

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.65851.65851.58121.5812
F21.65853.30702.23472.2347
F31.65853.30702.23472.2347
F41.58122.23472.23472.4592
F51.58122.23472.23472.4592

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 171.059 F2 S1 F4 87.191
F2 S1 F5 87.191 F3 S1 F4 87.191
F3 S1 F5 87.191 F4 S1 F5 102.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.355      
2 F -0.392      
3 F -0.392      
4 F -0.285      
5 F -0.285      


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 0.884 0.884
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.677 0.000 0.000
y 0.000 -36.227 0.000
z 0.000 0.000 -29.997
Traceless
 xyz
x 2.435 0.000 0.000
y 0.000 -5.891 0.000
z 0.000 0.000 3.456
Polar
3z2-r26.911
x2-y25.551
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.198 0.000 0.000
y 0.000 3.954 0.000
z 0.000 0.000 2.503


<r2> (average value of r2) Å2
<r2> 106.827
(<r2>)1/2 10.336