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

using model chemistry: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-596.333522
Energy at 298.15K-596.334272
HF Energy-596.333522
Nuclear repulsion energy112.691174
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 HF/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 914 830 91.31 11.74 0.17 0.28
2 A1 377 342 9.55 1.47 0.70 0.82
3 B2 895 813 151.13 8.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1092.9 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 992.4 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 HF/cc-pVDZ
ABC
0.86784 0.30430 0.22530

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.560
F2 0.000 1.207 -0.498
F3 0.000 -1.207 -0.498

Atom - Atom Distances (Å)
  S1 F2 F3
S11.60521.6052
F21.60522.4149
F31.60522.4149

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 97.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.756      
2 F -0.378      
3 F -0.378      


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 1.895 1.895
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.837 0.000 0.000
y 0.000 -23.449 0.000
z 0.000 0.000 -20.958
Traceless
 xyz
x -0.634 0.000 0.000
y 0.000 -1.552 0.000
z 0.000 0.000 2.185
Polar
3z2-r24.370
x2-y20.612
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.432 0.000 0.000
y 0.000 2.716 0.000
z 0.000 0.000 2.184


<r2> (average value of r2) Å2
<r2> 49.720
(<r2>)1/2 7.051