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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-994.455858
Energy at 298.15K-994.456838
HF Energy-993.822292
Nuclear repulsion energy227.540459
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 MP3=FULL/6-31G*
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 799 750 65.79      
2 A 590 554 0.14      
3 A 277 260 0.37      
4 A 183 172 3.71      
5 B 774 727 148.46      
6 B 320 300 14.14      

Unscaled Zero Point Vibrational Energy (zpe) 1471.6 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1380.8 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 MP3=FULL/6-31G*
ABC
0.35122 0.09257 0.08620

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.412 0.885 -0.404
S2 0.412 -0.885 -0.404
F3 0.412 1.745 0.717
F4 -0.412 -1.745 0.717

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.95291.63522.8595
S21.95292.85951.6352
F31.63522.85953.5863
F42.85951.63523.5863

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 105.338 S2 S1 F3 105.338
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability