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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-597.720733
Energy at 298.15K-597.721232
HF Energy-597.720733
Nuclear repulsion energy103.590760
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 745 717 21.27 12.77 0.20 0.33
2 A1 255 245 6.95 3.40 0.72 0.84
3 B2 739 711 56.56 8.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 869.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 836.6 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
0.75814 0.25235 0.18933

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 0.599
F2 0.000 1.326 -0.533
F3 0.000 -1.326 -0.533

Atom - Atom Distances (Å)
  S1 F2 F3
S11.74321.7432
F21.74322.6518
F31.74322.6518

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 99.039
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 0.688      
2 F -0.344      
3 F -0.344      


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 1.972 1.972
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 1.131 0.000 0.000
y 0.000 3.445 0.000
z 0.000 0.000 2.455


<r2> (average value of r2) Å2
<r2> 56.586
(<r2>)1/2 7.522