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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-994.861378
Energy at 298.15K-994.862284
Nuclear repulsion energy226.868823
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 MP2=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 691 655 69.90      
2 A 588 557 3.21      
3 A 281 266 1.42      
4 A 185 176 4.32      
5 B 663 628 176.16      
6 B 317 300 17.93      

Unscaled Zero Point Vibrational Energy (zpe) 1362.6 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1290.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-311G*
ABC
0.35449 0.09130 0.08477

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.406 0.868 -0.410
S2 0.406 -0.868 -0.410
F3 0.406 1.775 0.729
F4 -0.406 -1.775 0.729

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.91581.66712.8772
S21.91582.87721.6671
F31.66712.87723.6414
F42.87721.66713.6414

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 106.638 S2 S1 F3 106.638
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability