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

using model chemistry: B2PLYP=FULLultrafine/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-597.722319
Energy at 298.15K 
HF Energy-597.476994
Nuclear repulsion energy112.316288
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/aug-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 831 797 75.55 11.36 0.20 0.33
2 A1 343 329 3.69 1.34 0.64 0.78
3 B2 800 768 145.00 6.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 987.0 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 946.6 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/aug-cc-pVTZ
ABC
0.87528 0.29967 0.22324

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.558
F2 0.000 1.217 -0.496
F3 0.000 -1.217 -0.496

Atom - Atom Distances (Å)
  S1 F2 F3
S11.60931.6093
F21.60932.4335
F31.60932.4335

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 98.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.816      
2 F -0.408      
3 F -0.408      


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 1.164 1.164
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.478 0.000 0.000
y 0.000 -23.146 0.000
z 0.000 0.000 -21.587
Traceless
 xyz
x -1.112 0.000 0.000
y 0.000 -0.613 0.000
z 0.000 0.000 1.725
Polar
3z2-r23.450
x2-y2-0.332
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.182 0.000 0.000
y 0.000 3.931 0.000
z 0.000 0.000 3.515


<r2> (average value of r2) Å2
<r2> 50.248
(<r2>)1/2 7.089