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

using model chemistry: HF/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 HF/3-21G*
 hartrees
Energy at 0K-593.418870
Energy at 298.15K-593.419636
HF Energy-593.418870
Nuclear repulsion energy113.553279
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 HF/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 946 854 63.78 11.78 0.19 0.32
2 A1 377 340 13.03 1.28 0.72 0.84
3 B2 953 860 102.19 8.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1138.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1027.4 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 HF/3-21G*
ABC
0.89584 0.30608 0.22813

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.551
F2 0.000 1.204 -0.490
F3 0.000 -1.204 -0.490

Atom - Atom Distances (Å)
  S1 F2 F3
S11.59161.5916
F21.59162.4079
F31.59162.4079

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 98.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.773      
2 F -0.386      
3 F -0.386      


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 1.787 1.787
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.416 0.000 0.000
y 0.000 -23.287 0.000
z 0.000 0.000 -20.908
Traceless
 xyz
x -0.318 0.000 0.000
y 0.000 -1.625 0.000
z 0.000 0.000 1.944
Polar
3z2-r23.887
x2-y20.872
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.254 0.000 0.000
y 0.000 2.425 0.000
z 0.000 0.000 1.832


<r2> (average value of r2) Å2
<r2> 49.139
(<r2>)1/2 7.010