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

using model chemistry: PBEPBE/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/aug-cc-pCVTZ
 hartrees
Energy at 0K-597.588406
Energy at 298.15K 
HF Energy-597.588406
Nuclear repulsion energy111.334535
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 PBEPBE/aug-cc-pCVTZ
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 794 794 66.11      
2 A1 323 323 2.69      
3 B2 767 767 138.82      

Unscaled Zero Point Vibrational Energy (zpe) 941.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 941.8 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 PBEPBE/aug-cc-pCVTZ
ABC
0.87882 0.29093 0.21857

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.556
F2 0.000 1.235 -0.495
F3 0.000 -1.235 -0.495

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62171.6217
F21.62172.4698
F31.62172.4698

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 99.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.683      
2 F -0.341      
3 F -0.341      


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 0.968 0.968
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.564 0.000 0.000
y 0.000 -22.917 0.000
z 0.000 0.000 -21.565
Traceless
 xyz
x -1.322 0.000 0.000
y 0.000 -0.353 0.000
z 0.000 0.000 1.675
Polar
3z2-r23.350
x2-y2-0.646
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.384 0.000 0.000
y 0.000 4.135 0.000
z 0.000 0.000 3.666


<r2> (average value of r2) Å2
<r2> 50.975
(<r2>)1/2 7.140