return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.118043
HF Energy-0.118043
Nuclear repulsion energy72.456666
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 PM6
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 658 699 4.73      
2 A1 216 229 7.31      
3 B2 615 653 29.62      

Unscaled Zero Point Vibrational Energy (zpe) 744.3 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 790.7 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 PM6
ABC
0.87302 0.31809 0.23314

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.558
F2 0.000 1.181 -0.496
F3 0.000 -1.181 -0.496

Atom - Atom Distances (Å)
  S1 F2 F3
S11.58331.5833
F21.58332.3620
F31.58332.3620

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 96.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PM6 Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.395      
2 F -0.198      
3 F -0.198      


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 1.585 1.585
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.317 0.000 0.000
y 0.000 5.625 0.000
z 0.000 0.000 3.881


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000