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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-994.507826
Energy at 298.15K-994.508826
Nuclear repulsion energy228.785901
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 CID/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 776 721 82.69      
2 A 578 537 0.30      
3 A 286 266 0.31      
4 A 186 173 5.22      
5 B 749 696 166.10      
6 B 335 311 18.92      

Unscaled Zero Point Vibrational Energy (zpe) 1454.2 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1351.1 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 CID/6-311G*
ABC
0.35385 0.09376 0.08736

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.412 0.879 -0.407
S2 0.412 -0.879 -0.407
F3 0.412 1.725 0.723
F4 -0.412 -1.725 0.723

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.94111.63492.8383
S21.94112.83831.6349
F31.63492.83833.5477
F42.83831.63493.5477

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 104.744 S2 S1 F3 104.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability