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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-597.464125
Energy at 298.15K-597.464712
HF Energy-597.464125
Nuclear repulsion energy108.725117
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/cc-pVDZ
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 785 781 44.81      
2 A1 299 297 4.39      
3 B2 773 768 104.45      

Unscaled Zero Point Vibrational Energy (zpe) 928.2 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 922.8 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/cc-pVDZ
ABC
0.85744 0.27404 0.20767

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.563
F2 0.000 1.272 -0.501
F3 0.000 -1.272 -0.501

Atom - Atom Distances (Å)
  S1 F2 F3
S11.65871.6587
F21.65872.5447
F31.65872.5447

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 100.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.504      
2 F -0.252      
3 F -0.252      


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 1.300 1.300
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.833 0.000 0.000
y 0.000 -22.608 0.000
z 0.000 0.000 -20.587
Traceless
 xyz
x -1.236 0.000 0.000
y 0.000 -0.897 0.000
z 0.000 0.000 2.133
Polar
3z2-r24.266
x2-y2-0.226
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.484 0.000 0.000
y 0.000 3.115 0.000
z 0.000 0.000 2.396


<r2> (average value of r2) Å2
<r2> 52.479
(<r2>)1/2 7.244