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

using model chemistry: wB97X-D/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/LANL2DZ
 hartrees
Energy at 0K-209.667798
Energy at 298.15K-209.668317
HF Energy-209.667798
Nuclear repulsion energy49.331444
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 wB97X-D/LANL2DZ
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 752 752 31.05 16.95 0.18 0.30
2 A1 272 272 8.37 4.13 0.72 0.84
3 B2 732 732 73.66 11.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 878.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 878.1 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 wB97X-D/LANL2DZ
ABC
0.74569 0.25963 0.19258

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.604
F2 0.000 1.307 -0.537
F3 0.000 -1.307 -0.537

Atom - Atom Distances (Å)
  S1 F2 F3
S11.73521.7352
F21.73522.6144
F31.73522.6144

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 97.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.786      
2 F -0.393      
3 F -0.393      


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 2.454 2.454
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.367 0.000 0.000
y 0.000 -24.381 0.000
z 0.000 0.000 -20.569
Traceless
 xyz
x 0.108 0.000 0.000
y 0.000 -2.913 0.000
z 0.000 0.000 2.805
Polar
3z2-r25.610
x2-y22.014
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.464 0.000 0.000
y 0.000 3.486 0.000
z 0.000 0.000 2.491


<r2> (average value of r2) Å2
<r2> 52.154
(<r2>)1/2 7.222