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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: CISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-994.511781
Energy at 298.15K-994.512775
Nuclear repulsion energy228.626540
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/6-311G*
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 771 713 82.51      
2 A 578 535 0.33      
3 A 286 264 0.34      
4 A 186 172 5.18      
5 B 744 688 167.11      
6 B 333 308 18.79      

Unscaled Zero Point Vibrational Energy (zpe) 1448.6 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 1340.4 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/6-311G*
ABC
0.35369 0.09359 0.08716

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.412 0.878 -0.407
S2 0.412 -0.878 -0.407
F3 0.412 1.728 0.724
F4 -0.412 -1.728 0.724

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.94041.63682.8413
S21.94042.84131.6368
F31.63682.84133.5531
F42.84131.63683.5531

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 104.856 S2 S1 F3 104.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability