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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ
 hartrees
Energy at 0K-597.706844
Energy at 298.15K 
HF Energy-597.470073
Nuclear repulsion energy112.397702
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 B2PLYP=FULLultrafine/cc-pVTZ
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 837 800 70.52 9.20 0.15 0.26
2 A1 343 328 4.19 1.73 0.64 0.78
3 B2 812 776 137.51 6.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 996.1 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 951.6 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 B2PLYP=FULLultrafine/cc-pVTZ
ABC
0.88589 0.29832 0.22317

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.554
F2 0.000 1.220 -0.493
F3 0.000 -1.220 -0.493

Atom - Atom Distances (Å)
  S1 F2 F3
S11.60721.6072
F21.60722.4390
F31.60722.4390

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 98.711
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.489      
2 F -0.244      
3 F -0.244      


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 1.205 1.205
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.168 0.000 0.000
y 0.000 -22.792 0.000
z 0.000 0.000 -21.074
Traceless
 xyz
x -1.235 0.000 0.000
y 0.000 -0.672 0.000
z 0.000 0.000 1.906
Polar
3z2-r23.812
x2-y2-0.375
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.081 0.000 0.000
y 0.000 3.290 0.000
z 0.000 0.000 2.788


<r2> (average value of r2) Å2
<r2> 50.010
(<r2>)1/2 7.072