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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-597.569796
Energy at 298.15K 
HF Energy-597.361106
Nuclear repulsion energy112.864439
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/6-31G(2df,p)
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 840 840 57.65 9.33 0.15 0.27
2 A1 341 341 3.80 1.38 0.64 0.78
3 B2 828 828 112.02 5.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1004.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1004.2 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 B2PLYP=FULLultrafine/6-31G(2df,p)
ABC
0.90521 0.29860 0.22453

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.548
F2 0.000 1.219 -0.487
F3 0.000 -1.219 -0.487

Atom - Atom Distances (Å)
  S1 F2 F3
S11.59951.5995
F21.59952.4379
F31.59952.4379

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 99.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.322      
2 F -0.161      
3 F -0.161      


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 0.961 0.961
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.819 0.000 0.000
y 0.000 -22.091 0.000
z 0.000 0.000 -20.742
Traceless
 xyz
x -1.402 0.000 0.000
y 0.000 -0.311 0.000
z 0.000 0.000 1.713
Polar
3z2-r23.427
x2-y2-0.728
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.328 0.000 0.000
y 0.000 3.252 0.000
z 0.000 0.000 2.741


<r2> (average value of r2) Å2
<r2> 49.499
(<r2>)1/2 7.036