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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/3-21G*
 hartrees
Energy at 0K-594.549641
Energy at 298.15K 
HF Energy-594.425415
Nuclear repulsion energy110.887553
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 B2PLYP=FULLultrafine/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 835 835 35.36 10.26 0.19 0.32
2 A1 328 328 7.78 1.92 0.71 0.83
3 B2 850 850 72.53 7.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1006.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1006.2 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 B2PLYP=FULLultrafine/3-21G*
ABC
0.89804 0.28402 0.21577

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 1.250 -0.489
F3 0.000 -1.250 -0.489

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62581.6258
F21.62582.4997
F31.62582.4997

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 100.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.593      
2 F -0.297      
3 F -0.297      


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 1.293 1.293
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.455 0.000 0.000
y 0.000 -22.695 0.000
z 0.000 0.000 -20.701
Traceless
 xyz
x -0.757 0.000 0.000
y 0.000 -1.117 0.000
z 0.000 0.000 1.875
Polar
3z2-r23.749
x2-y20.240
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.269 0.000 0.000
y 0.000 2.704 0.000
z 0.000 0.000 1.980


<r2> (average value of r2) Å2
<r2> 50.986
(<r2>)1/2 7.140