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

using model chemistry: PBEPBE/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 PBEPBE/cc-pV(T+d)Z
 hartrees
Energy at 0K-597.572935
Energy at 298.15K-597.573562
HF Energy-597.572935
Nuclear repulsion energy111.483693
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/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 799 794 61.16      
2 A1 324 321 3.02      
3 B2 778 772 129.98      

Unscaled Zero Point Vibrational Energy (zpe) 950.4 cm-1
Scaled (by 0.9926) Zero Point Vibrational Energy (zpe) 943.3 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/cc-pV(T+d)Z
ABC
0.89042 0.29005 0.21878

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.553
F2 0.000 1.237 -0.491
F3 0.000 -1.237 -0.491

Atom - Atom Distances (Å)
  S1 F2 F3
S11.61861.6186
F21.61862.4735
F31.61862.4735

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 99.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.404      
2 F -0.202      
3 F -0.202      


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 0.986 0.986
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.217 0.000 0.000
y 0.000 -22.475 0.000
z 0.000 0.000 -21.006
Traceless
 xyz
x -1.477 0.000 0.000
y 0.000 -0.364 0.000
z 0.000 0.000 1.841
Polar
3z2-r23.681
x2-y2-0.742
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.165 0.000 0.000
y 0.000 3.428 0.000
z 0.000 0.000 2.880


<r2> (average value of r2) Å2
<r2> 50.655
(<r2>)1/2 7.117