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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-994.021414
Energy at 298.15K-994.021993
Nuclear repulsion energy211.111300
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 CISD/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 745 699 21.45      
2 A 442 414 0.18      
3 A 208 195 0.03      
4 A 131 123 5.30      
5 B 735 689 49.28      
6 B 249 233 11.00      

Unscaled Zero Point Vibrational Energy (zpe) 1254.9 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1176.8 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 CISD/6-31G
ABC
0.29037 0.08099 0.07672

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.478 0.974 -0.435
S2 0.478 -0.974 -0.435
F3 0.478 1.808 0.774
F4 -0.478 -1.808 0.774

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.16991.75233.0332
S22.16993.03321.7523
F31.75233.03323.7402
F43.03321.75233.7402

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 100.771 S2 S1 F3 100.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability