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All results from a given calculation for SF2 (sulfur difluoride)

using model chemistry: M06-2X/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 M06-2X/6-31G*
 hartrees
Energy at 0K-597.693162
Energy at 298.15K-597.693843
HF Energy-597.693162
Nuclear repulsion energy112.442065
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/6-31G*
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 886 839 67.80      
2 A1 333 315 7.19      
3 B2 876 829 125.94      

Unscaled Zero Point Vibrational Energy (zpe) 1047.2 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 991.7 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/6-31G*
ABC
0.89504 0.29699 0.22300

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.551
F2 0.000 1.222 -0.490
F3 0.000 -1.222 -0.490

Atom - Atom Distances (Å)
  S1 F2 F3
S11.60581.6058
F21.60582.4445
F31.60582.4445

picture of sulfur difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 99.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.691      
2 F -0.346      
3 F -0.346      


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 1.325 1.325
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.676 0.000 0.000
y 0.000 -22.427 0.000
z 0.000 0.000 -20.610
Traceless
 xyz
x -1.158 0.000 0.000
y 0.000 -0.784 0.000
z 0.000 0.000 1.942
Polar
3z2-r23.883
x2-y2-0.249
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.882 0.000 0.000
y 0.000 2.875 0.000
z 0.000 0.000 2.299


<r2> (average value of r2) Å2
<r2> 49.759
(<r2>)1/2 7.054