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

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-597.672859
Energy at 298.15K-597.673396
HF Energy-597.672859
Nuclear repulsion energy104.519322
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 mPW1PW91/6-31G
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 771 730 25.43 13.53 0.20 0.33
2 A1 268 253 7.91 3.20 0.72 0.84
3 B2 767 726 58.80 9.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 903.0 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 854.8 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 mPW1PW91/6-31G
ABC
0.76344 0.25846 0.19309

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.597
F2 0.000 1.310 -0.531
F3 0.000 -1.310 -0.531

Atom - Atom Distances (Å)
  S1 F2 F3
S11.72871.7287
F21.72872.6204
F31.72872.6204

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 98.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.729      
2 F -0.365      
3 F -0.365      


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 2.098 2.098
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.666 0.000 0.000
y 0.000 -24.225 0.000
z 0.000 0.000 -20.908
Traceless
 xyz
x -0.100 0.000 0.000
y 0.000 -2.438 0.000
z 0.000 0.000 2.538
Polar
3z2-r25.075
x2-y21.558
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.137 0.000 0.000
y 0.000 3.343 0.000
z 0.000 0.000 2.417


<r2> (average value of r2) Å2
<r2> 55.786
(<r2>)1/2 7.469