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

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-797.318235
Energy at 298.15K 
HF Energy-797.318235
Nuclear repulsion energy295.570494
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 M06-2X/6-31+G**
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 913 870 121.72 11.44 0.00 0.01
2 A1 590 562 3.98 11.97 0.46 0.63
3 A1 518 493 29.64 1.50 0.25 0.40
4 A1 213 203 0.85 0.37 0.73 0.85
5 A2 455 434 0.00 1.08 0.75 0.86
6 B1 895 852 189.03 5.02 0.75 0.86
7 B1 348 331 14.40 0.08 0.75 0.86
8 B2 783 745 684.36 1.12 0.75 0.86
9 B2 521 497 3.06 0.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2618.3 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 2493.2 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 M06-2X/6-31+G**
ABC
0.21644 0.13394 0.10456

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.392
F2 0.000 1.659 0.256
F3 0.000 -1.659 0.256
F4 1.221 0.000 -0.604
F5 -1.221 0.000 -0.604

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.66471.66471.57541.5754
F21.66473.31832.23232.2323
F31.66473.31832.23232.2323
F41.57542.23232.23232.4415
F51.57542.23232.23232.4415

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 170.659 F2 S1 F4 87.050
F2 S1 F5 87.050 F3 S1 F4 87.050
F3 S1 F5 87.050 F4 S1 F5 101.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.758      
2 F -0.475      
3 F -0.475      
4 F -0.404      
5 F -0.404      


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 1.078 1.078
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.752 0.000 0.000
y 0.000 -38.541 0.000
z 0.000 0.000 -31.073
Traceless
 xyz
x 3.055 0.000 0.000
y 0.000 -7.128 0.000
z 0.000 0.000 4.073
Polar
3z2-r28.147
x2-y26.788
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.692 0.000 0.000
y 0.000 4.699 0.000
z 0.000 0.000 3.040


<r2> (average value of r2) Å2
<r2> 107.682
(<r2>)1/2 10.377