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

using model chemistry: M06-2X/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/TZVP
 hartrees
Energy at 0K-597.811073
Energy at 298.15K-597.811767
HF Energy-597.811073
Nuclear repulsion energy112.244518
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 M06-2X/TZVP
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 865 818 88.12 10.71 0.18 0.31
2 A1 352 333 7.07 1.90 0.69 0.82
3 B2 832 787 158.51 7.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1024.2 cm-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 969.1 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 M06-2X/TZVP
ABC
0.85836 0.30242 0.22363

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.563
F2 0.000 1.211 -0.500
F3 0.000 -1.211 -0.500

Atom - Atom Distances (Å)
  S1 F2 F3
S11.61191.6119
F21.61192.4224
F31.61192.4224

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 97.428
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.542      
2 F -0.271      
3 F -0.271      


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 1.652 1.652
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.211 0.000 0.000
y 0.000 -23.490 0.000
z 0.000 0.000 -21.283
Traceless
 xyz
x -0.824 0.000 0.000
y 0.000 -1.244 0.000
z 0.000 0.000 2.068
Polar
3z2-r24.136
x2-y20.279
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.722 0.000 0.000
y 0.000 3.051 0.000
z 0.000 0.000 2.535


<r2> (average value of r2) Å2
<r2> 50.142
(<r2>)1/2 7.081