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

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-596.312203
Energy at 298.15K 
HF Energy-596.312203
Nuclear repulsion energy113.981513
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 HF/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 940 845 91.19      
2 A1 380 342 9.35      
3 B2 926 832 149.23      

Unscaled Zero Point Vibrational Energy (zpe) 1123.2 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 1009.2 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 HF/6-31G*
ABC
0.89590 0.30970 0.23014

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/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 1.197 -0.490
F3 0.000 -1.197 -0.490

Atom - Atom Distances (Å)
  S1 F2 F3
S11.58631.5863
F21.58632.3938
F31.58632.3938

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 97.968
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.839      
2 F -0.419      
3 F -0.419      


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 1.608 1.608
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.757 0.000 0.000
y 0.000 -22.814 0.000
z 0.000 0.000 -20.762
Traceless
 xyz
x -0.969 0.000 0.000
y 0.000 -1.054 0.000
z 0.000 0.000 2.023
Polar
3z2-r24.047
x2-y20.057
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.775 0.000 0.000
y 0.000 2.708 0.000
z 0.000 0.000 2.187


<r2> (average value of r2) Å2
<r2> 48.777
(<r2>)1/2 6.984