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

using model chemistry: B97D3/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/3-21G*
 hartrees
Energy at 0K-594.787532
Energy at 298.15K-594.788137
HF Energy-594.787532
Nuclear repulsion energy109.474794
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 B97D3/3-21G*
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 785 785 29.70 9.17 0.19 0.33
2 A1 309 309 5.58 2.02 0.71 0.83
3 B2 801 801 70.46 6.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 947.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 947.7 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 B97D3/3-21G*
ABC
0.90005 0.27285 0.20938

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.550
F2 0.000 1.275 -0.489
F3 0.000 -1.275 -0.489

Atom - Atom Distances (Å)
  S1 F2 F3
S11.64461.6446
F21.64462.5503
F31.64462.5503

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 101.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.536      
2 F -0.268      
3 F -0.268      


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 1.134 1.134
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.346 0.000 0.000
y 0.000 -22.379 0.000
z 0.000 0.000 -20.494
Traceless
 xyz
x -0.909 0.000 0.000
y 0.000 -0.959 0.000
z 0.000 0.000 1.868
Polar
3z2-r23.736
x2-y20.033
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.284 0.000 0.000
y 0.000 2.821 0.000
z 0.000 0.000 2.056


<r2> (average value of r2) Å2
<r2> 51.984
(<r2>)1/2 7.210