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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-597.828287
Energy at 298.15K-597.828916
HF Energy-597.828287
Nuclear repulsion energy109.718575
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/cc-pVDZ
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 815 790 54.60      
2 A1 317 308 5.61      
3 B2 798 774 112.06      

Unscaled Zero Point Vibrational Energy (zpe) 964.8 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 935.9 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/cc-pVDZ
ABC
0.85737 0.28184 0.21211

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.563
F2 0.000 1.255 -0.501
F3 0.000 -1.255 -0.501

Atom - Atom Distances (Å)
  S1 F2 F3
S11.64521.6452
F21.64522.5093
F31.64522.5093

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 99.393
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.572      
2 F -0.286      
3 F -0.286      


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 1.514 1.514
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.732 0.000 0.000
y 0.000 -22.861 0.000
z 0.000 0.000 -20.603
Traceless
 xyz
x -1.000 0.000 0.000
y 0.000 -1.194 0.000
z 0.000 0.000 2.194
Polar
3z2-r24.389
x2-y20.129
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.459 0.000 0.000
y 0.000 2.989 0.000
z 0.000 0.000 2.332


<r2> (average value of r2) Å2
<r2> 51.709
(<r2>)1/2 7.191