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

using model chemistry: mPW1PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-594.832377
Energy at 298.15K-594.833047
HF Energy-594.832377
Nuclear repulsion energy111.456009
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 mPW1PW91/3-21G*
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 856 813 38.56      
2 A1 328 312 7.53      
3 B2 868 825 77.45      

Unscaled Zero Point Vibrational Energy (zpe) 1026.1 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 974.4 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 mPW1PW91/3-21G*
ABC
0.90562 0.28721 0.21806

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.548
F2 0.000 1.243 -0.487
F3 0.000 -1.243 -0.487

Atom - Atom Distances (Å)
  S1 F2 F3
S11.61771.6177
F21.61772.4857
F31.61772.4857

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 100.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.587      
2 F -0.293      
3 F -0.293      


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 1.253 1.253
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.384 0.000 0.000
y 0.000 -22.546 0.000
z 0.000 0.000 -20.641
Traceless
 xyz
x -0.791 0.000 0.000
y 0.000 -1.034 0.000
z 0.000 0.000 1.824
Polar
3z2-r23.649
x2-y20.162
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.290 0.000 0.000
y 0.000 2.649 0.000
z 0.000 0.000 1.969


<r2> (average value of r2) Å2
<r2> 50.538
(<r2>)1/2 7.109