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

using model chemistry: mPW1PW91/aug-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 mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-597.815061
Energy at 298.15K-597.815718
HF Energy-597.815061
Nuclear repulsion energy110.582238
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 mPW1PW91/aug-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 841 806 69.32 11.78 0.17 0.29
2 A1 328 315 3.92 1.46 0.65 0.79
3 B2 814 780 140.29 6.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 991.9 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 950.5 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 mPW1PW91/aug-cc-pVDZ
ABC
0.84834 0.29051 0.21640

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.566
F2 0.000 1.236 -0.503
F3 0.000 -1.236 -0.503

Atom - Atom Distances (Å)
  S1 F2 F3
S11.63451.6345
F21.63452.4716
F31.63452.4716

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 98.235
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.846      
2 F -0.423      
3 F -0.423      


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 1.291 1.291
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.373 0.000 0.000
y 0.000 -23.099 0.000
z 0.000 0.000 -21.358
Traceless
 xyz
x -1.145 0.000 0.000
y 0.000 -0.733 0.000
z 0.000 0.000 1.878
Polar
3z2-r23.755
x2-y2-0.274
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.971 0.000 0.000
y 0.000 3.891 0.000
z 0.000 0.000 3.419


<r2> (average value of r2) Å2
<r2> 51.306
(<r2>)1/2 7.163