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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-994.445047
Energy at 298.15K-994.446016
HF Energy-993.820853
Nuclear repulsion energy227.245666
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/6-31G*
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 773 728 66.43      
2 A 606 571 0.50      
3 A 279 263 0.77      
4 A 185 174 3.29      
5 B 746 703 167.05      
6 B 315 296 13.51      

Unscaled Zero Point Vibrational Energy (zpe) 1451.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1367.7 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/6-31G*
ABC
0.35756 0.09142 0.08495

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.406 0.884 -0.403
S2 0.406 -0.884 -0.403
F3 0.406 1.765 0.716
F4 -0.406 -1.765 0.716

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.94621.63912.8761
S21.94622.87611.6391
F31.63912.87613.6223
F42.87611.63913.6223

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 106.363 S2 S1 F3 106.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability