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

using model chemistry: HF/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 HF/6-31G
 hartrees
Energy at 0K-596.215562
Energy at 298.15K-596.216217
HF Energy-596.215562
Nuclear repulsion energy107.017679
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/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 860 776 45.66 25.56 0.18 0.30
2 A1 316 285 13.08 2.86 0.73 0.84
3 B2 861 777 75.27 18.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1018.1 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 919.3 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/6-31G
ABC
0.76570 0.27797 0.20394

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.596
F2 0.000 1.263 -0.530
F3 0.000 -1.263 -0.530

Atom - Atom Distances (Å)
  S1 F2 F3
S11.69241.6924
F21.69242.5267
F31.69242.5267

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 96.577
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.943      
2 F -0.471      
3 F -0.471      


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 2.730 2.730
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.609 0.000 0.000
y 0.000 -25.188 0.000
z 0.000 0.000 -21.296
Traceless
 xyz
x 0.633 0.000 0.000
y 0.000 -3.236 0.000
z 0.000 0.000 2.603
Polar
3z2-r25.205
x2-y22.579
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.111 0.000 0.000
y 0.000 3.214 0.000
z 0.000 0.000 2.393


<r2> (average value of r2) Å2
<r2> 53.855
(<r2>)1/2 7.339