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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: HF/aug-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 HF/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-994.012411
Energy at 298.15K 
HF Energy-994.012411
Nuclear repulsion energy232.947224
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 HF/aug-cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at HF/aug-cc-pV(T+d)Z
ABC
0.37833 0.09603 0.08899

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.389 0.882 -0.399
S2 0.389 -0.882 -0.399
F3 0.389 1.705 0.709
F4 -0.389 -1.705 0.709

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.92741.58362.8135
S21.92742.81351.5836
F31.58362.81353.4970
F42.81351.58363.4970

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 106.100 S2 S1 F3 106.100
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.503      
2 S 0.503      
3 F -0.503      
4 F -0.503      


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 -1.276 1.276
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.188 -2.051 0.000
y -2.051 -36.343 0.000
z 0.000 0.000 -35.908
Traceless
 xyz
x 0.938 -2.051 0.000
y -2.051 -0.795 0.000
z 0.000 0.000 -0.143
Polar
3z2-r2-0.286
x2-y21.155
xy-2.051
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.151 -0.569 0.000
y -0.569 7.705 0.000
z 0.000 0.000 5.148


<r2> (average value of r2) Å2
<r2> 121.240
(<r2>)1/2 11.011