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

using model chemistry: TPSSh/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 TPSSh/6-31G*
 hartrees
Energy at 0K-597.793555
Energy at 298.15K-597.794183
HF Energy-597.793555
Nuclear repulsion energy110.974627
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 TPSSh/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 834 800 51.56      
2 A1 312 299 5.45      
3 B2 824 790 109.73      

Unscaled Zero Point Vibrational Energy (zpe) 984.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 944.7 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 TPSSh/6-31G*
ABC
0.88767 0.28647 0.21658

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.548
F2 0.000 1.237 -0.487
F3 0.000 -1.237 -0.487

Atom - Atom Distances (Å)
  S1 F2 F3
S11.61311.6131
F21.61312.4737
F31.61312.4737

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 100.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.632      
2 F -0.316      
3 F -0.316      


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 1.183 1.183
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 1.802 0.000 0.000
y 0.000 3.049 0.000
z 0.000 0.000 2.389


<r2> (average value of r2) Å2
<r2> 50.768
(<r2>)1/2 7.125