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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-209.723711
Energy at 298.15K-209.724180
HF Energy-209.723711
Nuclear repulsion energy48.845887
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/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 716 689 27.15      
2 A1 258 248 7.67      
3 B2 695 668 68.09      

Unscaled Zero Point Vibrational Energy (zpe) 834.6 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 802.2 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/LANL2DZ
ABC
0.74087 0.25318 0.18870

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.606
F2 0.000 1.324 -0.539
F3 0.000 -1.324 -0.539

Atom - Atom Distances (Å)
  S1 F2 F3
S11.75011.7501
F21.75012.6475
F31.75012.6475

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 98.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.761      
2 F -0.381      
3 F -0.381      


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 2.426 2.426
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.441 0.000 0.000
y 0.000 -24.391 0.000
z 0.000 0.000 -20.507
Traceless
 xyz
x 0.008 0.000 0.000
y 0.000 -2.917 0.000
z 0.000 0.000 2.909
Polar
3z2-r25.819
x2-y21.950
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.461 0.000 0.000
y 0.000 3.565 0.000
z 0.000 0.000 2.493


<r2> (average value of r2) Å2
<r2> 52.990
(<r2>)1/2 7.279