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

using model chemistry: B3LYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/Def2TZVPP
 hartrees
Energy at 0K-597.947386
Energy at 298.15K-597.948045
HF Energy-597.947386
Nuclear repulsion energy112.536158
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 B3LYP/Def2TZVPP
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 826 796 77.38 9.29 0.16 0.27
2 A1 343 331 3.89 1.76 0.66 0.79
3 B2 796 766 150.06 6.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 982.6 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 945.9 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 B3LYP/Def2TZVPP
ABC
0.88950 0.29879 0.22366

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.553
F2 0.000 1.219 -0.492
F3 0.000 -1.219 -0.492

Atom - Atom Distances (Å)
  S1 F2 F3
S11.60511.6051
F21.60512.4371
F31.60512.4371

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 98.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.434      
2 F -0.217      
3 F -0.217      


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 1.201 1.201
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.238 0.000 0.000
y 0.000 -22.878 0.000
z 0.000 0.000 -21.181
Traceless
 xyz
x -1.209 0.000 0.000
y 0.000 -0.669 0.000
z 0.000 0.000 1.877
Polar
3z2-r23.754
x2-y2-0.360
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.076 0.000 0.000
y 0.000 3.358 0.000
z 0.000 0.000 2.864


<r2> (average value of r2) Å2
<r2> 49.984
(<r2>)1/2 7.070