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

using model chemistry: BLYP/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 BLYP/3-21G*
 hartrees
Energy at 0K-594.841719
Energy at 298.15K-594.842292
HF Energy-594.841719
Nuclear repulsion energy108.601942
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 BLYP/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 760 756 24.85      
2 A1 297 295 4.85      
3 B2 774 769 62.51      

Unscaled Zero Point Vibrational Energy (zpe) 916.0 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 910.0 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 BLYP/3-21G*
ABC
0.89159 0.26762 0.20584

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.552
F2 0.000 1.288 -0.491
F3 0.000 -1.288 -0.491

Atom - Atom Distances (Å)
  S1 F2 F3
S11.65731.6573
F21.65732.5751
F31.65732.5751

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 101.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.497      
2 F -0.249      
3 F -0.249      


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 1.042 1.042
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.495 0.000 0.000
y 0.000 -22.352 0.000
z 0.000 0.000 -20.600
Traceless
 xyz
x -1.019 0.000 0.000
y 0.000 -0.804 0.000
z 0.000 0.000 1.823
Polar
3z2-r23.646
x2-y2-0.143
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.283 0.000 0.000
y 0.000 2.896 0.000
z 0.000 0.000 2.087


<r2> (average value of r2) Å2
<r2> 52.690
(<r2>)1/2 7.259