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

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-597.460789
Energy at 298.15K-597.461366
HF Energy-597.460789
Nuclear repulsion energy109.340721
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/6-31+G**
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 778 769 64.49      
2 A1 301 298 4.42      
3 B2 752 744 144.89      

Unscaled Zero Point Vibrational Energy (zpe) 915.9 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 905.5 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 PBEPBE/6-31+G**
ABC
0.85533 0.27922 0.21050

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.564
F2 0.000 1.261 -0.501
F3 0.000 -1.261 -0.501

Atom - Atom Distances (Å)
  S1 F2 F3
S11.65051.6505
F21.65052.5211
F31.65052.5211

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 99.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.606      
2 F -0.303      
3 F -0.303      


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 1.400 1.400
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.647 0.000 0.000
y 0.000 -23.499 0.000
z 0.000 0.000 -21.427
Traceless
 xyz
x -1.184 0.000 0.000
y 0.000 -0.962 0.000
z 0.000 0.000 2.146
Polar
3z2-r24.292
x2-y2-0.149
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.671 0.000 0.000
y 0.000 3.729 0.000
z 0.000 0.000 3.047


<r2> (average value of r2) Å2
<r2> 52.493
(<r2>)1/2 7.245