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

using model chemistry: HSEh1PBE/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/cc-pV(T+d)Z
 hartrees
Energy at 0K-597.628704
Energy at 298.15K-597.629398
HF Energy-597.628704
Nuclear repulsion energy113.484025
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 HSEh1PBE/cc-pV(T+d)Z
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 857 857 76.36      
2 A1 352 352 4.08      
3 B2 832 832 143.83      

Unscaled Zero Point Vibrational Energy (zpe) 1020.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1020.5 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 HSEh1PBE/cc-pV(T+d)Z
ABC
0.90525 0.30371 0.22741

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.548
F2 0.000 1.209 -0.487
F3 0.000 -1.209 -0.487

Atom - Atom Distances (Å)
  S1 F2 F3
S11.59161.5916
F21.59162.4173
F31.59162.4173

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 98.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.444      
2 F -0.222      
3 F -0.222      


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 1.046 1.046
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.079 0.000 0.000
y 0.000 -22.445 0.000
z 0.000 0.000 -21.017
Traceless
 xyz
x -1.348 0.000 0.000
y 0.000 -0.398 0.000
z 0.000 0.000 1.746
Polar
3z2-r23.491
x2-y2-0.634
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.124 0.000 0.000
y 0.000 3.227 0.000
z 0.000 0.000 2.765


<r2> (average value of r2) Å2
<r2> 49.233
(<r2>)1/2 7.017