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

using model chemistry: B97D3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/cc-pVTZ
 hartrees
Energy at 0K-597.841175
Energy at 298.15K-597.841797
HF Energy-597.841175
Nuclear repulsion energy111.063314
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 B97D3/cc-pVTZ
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 793 782 61.06 8.90 0.15 0.26
2 A1 325 320 3.14 1.89 0.64 0.78
3 B2 767 757 131.67 5.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 942.6 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 929.4 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 B97D3/cc-pVTZ
ABC
0.88264 0.28806 0.21718

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.555
F2 0.000 1.241 -0.494
F3 0.000 -1.241 -0.494

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62491.6249
F21.62492.4821
F31.62492.4821

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 99.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.447      
2 F -0.224      
3 F -0.224      


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 1.099 1.099
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.003 0.000 0.000
y 0.000 -22.504 0.000
z 0.000 0.000 -20.847
Traceless
 xyz
x -1.327 0.000 0.000
y 0.000 -0.579 0.000
z 0.000 0.000 1.906
Polar
3z2-r23.812
x2-y2-0.498
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.131 0.000 0.000
y 0.000 3.434 0.000
z 0.000 0.000 2.873


<r2> (average value of r2) Å2
<r2> 50.856
(<r2>)1/2 7.131