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All results from a given calculation for FSSF (Difluorodisulfane)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at BLYP/cc-pV(T+d)Z
 hartrees
Energy at 0K-996.162447
Energy at 298.15K 
HF Energy-996.162447
Nuclear repulsion energy223.803378
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 BLYP/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at BLYP/cc-pV(T+d)Z
ABC
0.36584 0.08652 0.08009

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.389 0.875 -0.410
S2 0.389 -0.875 -0.410
F3 0.389 1.853 0.728
F4 -0.389 -1.853 0.728

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.91491.69002.9558
S21.91492.95581.6900
F31.69002.95583.7868
F42.95581.69003.7868

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 110.001 S2 S1 F3 110.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.272      
2 S 0.272      
3 F -0.272      
4 F -0.272      


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 -1.629 1.629
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.429 -2.165 0.000
y -2.165 -37.400 0.000
z 0.000 0.000 -35.110
Traceless
 xyz
x 1.826 -2.165 0.000
y -2.165 -2.631 0.000
z 0.000 0.000 0.805
Polar
3z2-r21.609
x2-y22.971
xy-2.165
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.371 -0.734 0.000
y -0.734 8.781 0.000
z 0.000 0.000 4.495


<r2> (average value of r2) Å2
<r2> 131.044
(<r2>)1/2 11.447