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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-58.467624
Energy at 298.15K-58.468242
HF Energy-58.467624
Nuclear repulsion energy37.542039
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 B3LYP/CEP-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 810 782 66.91      
2 A1 321 310 5.31      
3 B2 787 760 135.35      

Unscaled Zero Point Vibrational Energy (zpe) 959.2 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 926.3 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 B3LYP/CEP-31G*
ABC
0.85934 0.28568 0.21440

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.563
F2 0.000 1.246 -0.500
F3 0.000 -1.246 -0.500

Atom - Atom Distances (Å)
  S1 F2 F3
S11.63791.6379
F21.63792.4924
F31.63792.4924

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 99.074
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.487      
2 F -0.243      
3 F -0.243      


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 1.437 1.437
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.475 0.000 0.000
y 0.000 -22.296 0.000
z 0.000 0.000 -20.217
Traceless
 xyz
x -1.218 0.000 0.000
y 0.000 -0.950 0.000
z 0.000 0.000 2.168
Polar
3z2-r24.336
x2-y2-0.179
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.456 0.000 0.000
y 0.000 3.194 0.000
z 0.000 0.000 2.536


<r2> (average value of r2) Å2
<r2> 40.675
(<r2>)1/2 6.378