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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-994.418027
Energy at 298.15K-994.418989
HF Energy-993.820627
Nuclear repulsion energy226.962588
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 MP2/6-31G*
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 770 726 65.73      
2 A 605 571 0.52      
3 A 278 262 0.76      
4 A 184 174 3.30      
5 B 743 700 165.52      
6 B 313 296 13.50      

Unscaled Zero Point Vibrational Energy (zpe) 1446.7 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1364.2 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 MP2/6-31G*
ABC
0.35634 0.09123 0.08478

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.406 0.885 -0.403
S2 0.406 -0.885 -0.403
F3 0.406 1.767 0.717
F4 -0.406 -1.767 0.717

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.94751.64072.8788
S21.94752.87881.6407
F31.64072.87883.6263
F42.87881.64073.6263

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 106.382 S2 S1 F3 106.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability