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

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-597.755661
Energy at 298.15K-597.756283
HF Energy-597.755661
Nuclear repulsion energy111.073197
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 B3PW91/6-311G*
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 801 771 64.43      
2 A1 324 312 6.80      
3 B2 777 748 126.43      

Unscaled Zero Point Vibrational Energy (zpe) 951.4 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 915.9 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 B3PW91/6-311G*
ABC
0.88207 0.28824 0.21725

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.555
F2 0.000 1.241 -0.494
F3 0.000 -1.241 -0.494

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62481.6248
F21.62482.4813
F31.62482.4813

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 99.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.640      
2 F -0.320      
3 F -0.320      


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 1.587 1.587
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.061 0.000 0.000
y 0.000 -23.392 0.000
z 0.000 0.000 -20.949
Traceless
 xyz
x -0.891 0.000 0.000
y 0.000 -1.386 0.000
z 0.000 0.000 2.277
Polar
3z2-r24.555
x2-y20.330
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.558 0.000 0.000
y 0.000 2.988 0.000
z 0.000 0.000 2.319


<r2> (average value of r2) Å2
<r2> 51.062
(<r2>)1/2 7.146