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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-58.390392
Energy at 298.15K-58.390853
HF Energy-58.390392
Nuclear repulsion energy34.868516
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 712 689 30.16      
2 A1 252 244 7.34      
3 B2 695 673 71.02      

Unscaled Zero Point Vibrational Energy (zpe) 829.1 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 802.9 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
0.72545 0.24881 0.18527

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 0.612
F2 0.000 1.335 -0.544
F3 0.000 -1.335 -0.544

Atom - Atom Distances (Å)
  S1 F2 F3
S11.76681.7668
F21.76682.6707
F31.76682.6707

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 98.191
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 0.670      
2 F -0.335      
3 F -0.335      


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 2.411 2.411
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.481 0.000 0.000
y 0.000 -24.492 0.000
z 0.000 0.000 -20.555
Traceless
 xyz
x 0.042 0.000 0.000
y 0.000 -2.974 0.000
z 0.000 0.000 2.932
Polar
3z2-r25.864
x2-y22.011
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.705 0.000 0.000
y 0.000 3.765 0.000
z 0.000 0.000 2.668


<r2> (average value of r2) Å2
<r2> 45.423
(<r2>)1/2 6.740