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

using model chemistry: PBEPBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/STO-3G
 hartrees
Energy at 0K-590.116057
Energy at 298.15K-590.116606
HF Energy-590.116057
Nuclear repulsion energy105.962609
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 PBEPBE/STO-3G
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 871 796 2.14 6.20 0.15 0.27
2 A1 309 282 2.69 1.77 0.71 0.83
3 B2 823 752 25.63 2.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1001.4 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 914.9 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 PBEPBE/STO-3G
ABC
0.73571 0.27584 0.20062

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.608
F2 0.000 1.268 -0.541
F3 0.000 -1.268 -0.541

Atom - Atom Distances (Å)
  S1 F2 F3
S11.71121.7112
F21.71122.5365
F31.71122.5365

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 95.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.241      
2 F -0.121      
3 F -0.121      


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 0.446 0.446
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.147 0.000 0.000
y 0.000 -19.047 0.000
z 0.000 0.000 -18.485
Traceless
 xyz
x -0.381 0.000 0.000
y 0.000 -0.231 0.000
z 0.000 0.000 0.612
Polar
3z2-r21.223
x2-y2-0.100
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.141 0.000 0.000
y 0.000 2.111 0.000
z 0.000 0.000 1.302


<r2> (average value of r2) Å2
<r2> 51.930
(<r2>)1/2 7.206