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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: BLYP/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 BLYP/cc-pV(D+d)Z
 hartrees
Energy at 0K-996.037082
Energy at 298.15K 
HF Energy-996.037082
Nuclear repulsion energy221.334069
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(D+d)Z
Rotational Constants (cm-1) from geometry optimized at BLYP/cc-pV(D+d)Z
ABC
0.36244 0.08406 0.07809

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.394 0.881 -0.410
S2 0.394 -0.881 -0.410
F3 0.394 1.886 0.729
F4 -0.394 -1.886 0.729

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.93031.71072.9919
S21.93032.99191.7107
F31.71072.99193.8526
F42.99191.71073.8526

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 110.374 S2 S1 F3 110.374
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pV(D+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.291      
2 S 0.291      
3 F -0.291      
4 F -0.291      


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 -1.744 1.744
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.038 -2.177 0.000
y -2.177 -37.330 0.000
z 0.000 0.000 -34.619
Traceless
 xyz
x 1.937 -2.177 0.000
y -2.177 -3.002 0.000
z 0.000 0.000 1.065
Polar
3z2-r22.130
x2-y23.292
xy-2.177
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.469 -0.721 0.000
y -0.721 8.230 0.000
z 0.000 0.000 3.614


<r2> (average value of r2) Å2
<r2> 133.605
(<r2>)1/2 11.559