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

using model chemistry: PBEPBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-597.519486
Energy at 298.15K-597.520044
HF Energy-597.519486
Nuclear repulsion energy109.344802
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 PBEPBE/6-311G**
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 752 745 50.73      
2 A1 297 294 5.26      
3 B2 730 724 113.73      

Unscaled Zero Point Vibrational Energy (zpe) 889.7 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 881.6 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 PBEPBE/6-311G**
ABC
0.87249 0.27629 0.20984

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.558
F2 0.000 1.267 -0.496
F3 0.000 -1.267 -0.496

Atom - Atom Distances (Å)
  S1 F2 F3
S11.64881.6488
F21.64882.5344
F31.64882.5344

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 100.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.580      
2 F -0.290      
3 F -0.290      


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 1.449 1.449
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.319 0.000 0.000
y 0.000 -23.373 0.000
z 0.000 0.000 -20.998
Traceless
 xyz
x -1.133 0.000 0.000
y 0.000 -1.215 0.000
z 0.000 0.000 2.348
Polar
3z2-r24.696
x2-y20.055
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.580 0.000 0.000
y 0.000 3.178 0.000
z 0.000 0.000 2.421


<r2> (average value of r2) Å2
<r2> 52.423
(<r2>)1/2 7.240