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

using model chemistry: B97D3/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 B97D3/cc-pVDZ
 hartrees
Energy at 0K-597.737745
Energy at 298.15K-597.738337
HF Energy-597.737745
Nuclear repulsion energy108.803371
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-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 779 772 47.54 9.56 0.17 0.29
2 A1 305 302 4.71 2.27 0.69 0.82
3 B2 768 761 108.61 6.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 925.7 cm-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 917.8 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 B97D3/cc-pVDZ
ABC
0.86044 0.27414 0.20790

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.562
F2 0.000 1.272 -0.500
F3 0.000 -1.272 -0.500

Atom - Atom Distances (Å)
  S1 F2 F3
S11.65731.6573
F21.65732.5443
F31.65732.5443

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 100.276
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.536      
2 F -0.268      
3 F -0.268      


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 1.394 1.394
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.651 0.000 0.000
y 0.000 -22.638 0.000
z 0.000 0.000 -20.453
Traceless
 xyz
x -1.106 0.000 0.000
y 0.000 -1.086 0.000
z 0.000 0.000 2.192
Polar
3z2-r24.384
x2-y2-0.013
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.471 0.000 0.000
y 0.000 3.099 0.000
z 0.000 0.000 2.381


<r2> (average value of r2) Å2
<r2> 52.376
(<r2>)1/2 7.237