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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: HSEh1PBE/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 HSEh1PBE/cc-pV(T+d)Z
 hartrees
Energy at 0K-995.746844
Energy at 298.15K 
HF Energy-995.746844
Nuclear repulsion energy229.914332
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(T+d)Z
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/cc-pV(T+d)Z
ABC
0.38082 0.09197 0.08523

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.384 0.863 -0.400
S2 0.384 -0.863 -0.400
F3 0.384 1.781 0.711
F4 -0.384 -1.781 0.711

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.89011.63262.8685
S21.89012.86851.6326
F31.63262.86853.6448
F42.86851.63263.6448

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 108.819 S2 S1 F3 108.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.260      
2 S 0.260      
3 F -0.260      
4 F -0.260      


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 -1.389 1.389
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.318 -1.946 0.000
y -1.946 -36.397 0.000
z 0.000 0.000 -34.942
Traceless
 xyz
x 1.352 -1.946 0.000
y -1.946 -1.767 0.000
z 0.000 0.000 0.415
Polar
3z2-r20.831
x2-y22.080
xy-1.946
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.258 -0.735 0.000
y -0.735 8.028 0.000
z 0.000 0.000 4.305


<r2> (average value of r2) Å2
<r2> 124.557
(<r2>)1/2 11.160