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

using model chemistry: B97D3/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-597.849052
Energy at 298.15K-597.849667
HF Energy-597.849052
Nuclear repulsion energy110.957794
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/aug-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 787 775 65.25 10.99 0.21 0.35
2 A1 324 319 2.73 1.47 0.64 0.78
3 B2 757 745 139.02 6.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 933.9 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 919.7 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 B97D3/aug-cc-pVTZ
ABC
0.87370 0.28881 0.21706

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.558
F2 0.000 1.239 -0.496
F3 0.000 -1.239 -0.496

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62711.6271
F21.62712.4788
F31.62712.4788

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 99.235
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.798      
2 F -0.399      
3 F -0.399      


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 1.064 1.064
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.336 0.000 0.000
y 0.000 -22.877 0.000
z 0.000 0.000 -21.355
Traceless
 xyz
x -1.219 0.000 0.000
y 0.000 -0.532 0.000
z 0.000 0.000 1.751
Polar
3z2-r23.502
x2-y2-0.459
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.333 0.000 0.000
y 0.000 4.114 0.000
z 0.000 0.000 3.634


<r2> (average value of r2) Å2
<r2> 51.131
(<r2>)1/2 7.151