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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-989.580400
Energy at 298.15K-989.581368
Nuclear repulsion energy227.186666
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 CCD/3-21G*
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 797 762 31.00      
2 A 593 567 0.03      
3 A 271 259 0.16      
4 A 183 175 3.94      
5 B 774 741 85.24      
6 B 308 295 12.41      

Unscaled Zero Point Vibrational Energy (zpe) 1463.1 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1399.5 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 CCD/3-21G*
ABC
0.35583 0.09152 0.08534

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.410 0.877 -0.406
S2 0.410 -0.877 -0.406
F3 0.410 1.761 0.722
F4 -0.410 -1.761 0.722

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.93631.65182.8695
S21.93632.86951.6518
F31.65182.86953.6168
F42.86951.65183.6168

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 105.936 S2 S1 F3 105.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability