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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-597.884968
Energy at 298.15K-597.885568
HF Energy-597.884968
Nuclear repulsion energy110.470452
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 B3LYPultrafine/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 780 754 62.53 10.21 0.21 0.34
2 A1 318 308 6.76 2.32 0.69 0.82
3 B2 757 732 122.79 7.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 928.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 896.7 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 B3LYPultrafine/6-311G*
ABC
0.87335 0.28497 0.21486

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.558
F2 0.000 1.248 -0.496
F3 0.000 -1.248 -0.496

Atom - Atom Distances (Å)
  S1 F2 F3
S11.63361.6336
F21.63362.4955
F31.63362.4955

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 99.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.650      
2 F -0.325      
3 F -0.325      


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 1.655 1.655
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.210 0.000 0.000
y 0.000 -23.590 0.000
z 0.000 0.000 -21.006
Traceless
 xyz
x -0.912 0.000 0.000
y 0.000 -1.483 0.000
z 0.000 0.000 2.395
Polar
3z2-r24.790
x2-y20.380
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.559 0.000 0.000
y 0.000 3.023 0.000
z 0.000 0.000 2.346


<r2> (average value of r2) Å2
<r2> 51.557
(<r2>)1/2 7.180