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

using model chemistry: wB97X-D/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-597.884153
Energy at 298.15K-597.884848
HF Energy-597.884153
Nuclear repulsion energy113.407855
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/cc-pVQZ
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 859 859 78.64 8.84 0.16 0.28
2 A1 356 356 3.91 1.36 0.63 0.77
3 B2 829 829 149.16 5.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1021.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1021.7 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/cc-pVQZ
ABC
0.89951 0.30415 0.22730

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.550
F2 0.000 1.208 -0.489
F3 0.000 -1.208 -0.489

Atom - Atom Distances (Å)
  S1 F2 F3
S11.59311.5931
F21.59312.4155
F31.59312.4155

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 98.594
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.509      
2 F -0.254      
3 F -0.254      


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 1.036 1.036
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.052 0.000 0.000
y 0.000 -22.533 0.000
z 0.000 0.000 -21.170
Traceless
 xyz
x -1.200 0.000 0.000
y 0.000 -0.422 0.000
z 0.000 0.000 1.622
Polar
3z2-r23.244
x2-y2-0.519
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.579 0.000 0.000
y 0.000 3.526 0.000
z 0.000 0.000 3.093


<r2> (average value of r2) Å2
<r2> 49.297
(<r2>)1/2 7.021