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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: HSEh1PBE/cc-pV(D+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 HSEh1PBE/cc-pV(D+d)Z
 hartrees
Energy at 0K-995.627810
Energy at 298.15K 
HF Energy-995.627810
Nuclear repulsion energy227.403396
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 HSEh1PBE/cc-pV(D+d)Z
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/cc-pV(D+d)Z
ABC
0.37022 0.09011 0.08365

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pV(D+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.393 0.864 -0.404
S2 0.393 -0.864 -0.404
F3 0.393 1.803 0.718
F4 -0.393 -1.803 0.718

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.89891.66032.8942
S21.89892.89421.6603
F31.66032.89423.6913
F42.89421.66033.6913

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 108.623 S2 S1 F3 108.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pV(D+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.316      
2 S 0.316      
3 F -0.316      
4 F -0.316      


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 -1.710 1.710
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.142 -2.179 0.000
y -2.179 -36.965 0.000
z 0.000 0.000 -34.784
Traceless
 xyz
x 1.732 -2.179 0.000
y -2.179 -2.502 0.000
z 0.000 0.000 0.770
Polar
3z2-r21.540
x2-y22.823
xy-2.179
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.414 -0.743 0.000
y -0.743 7.516 0.000
z 0.000 0.000 3.486


<r2> (average value of r2) Å2
<r2> 126.706
(<r2>)1/2 11.256