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

using model chemistry: HSEh1PBE/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 HSEh1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-597.630707
Energy at 298.15K-597.631392
HF Energy-597.630707
Nuclear repulsion energy112.832205
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 HSEh1PBE/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 850 818 76.89 10.07 0.23 0.37
2 A1 349 335 3.73 1.19 0.65 0.79
3 B2 820 789 145.46 6.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1009.7 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 971.1 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 HSEh1PBE/aug-cc-pVTZ
ABC
0.88388 0.30232 0.22527

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-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 1.211 -0.493
F3 0.000 -1.211 -0.493

Atom - Atom Distances (Å)
  S1 F2 F3
S11.60191.6019
F21.60192.4228
F31.60192.4228

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 98.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.799      
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 1.067 1.067
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.318 0.000 0.000
y 0.000 -22.833 0.000
z 0.000 0.000 -21.468
Traceless
 xyz
x -1.167 0.000 0.000
y 0.000 -0.440 0.000
z 0.000 0.000 1.607
Polar
3z2-r23.214
x2-y2-0.485
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.198 0.000 0.000
y 0.000 3.868 0.000
z 0.000 0.000 3.473


<r2> (average value of r2) Å2
<r2> 49.798
(<r2>)1/2 7.057