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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-994.445711
Energy at 298.15K-994.446623
Nuclear repulsion energy225.802296
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 CCSD(T)/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 753 725        
2 A 593 570        
3 A 269 259        
4 A 179 172        
5 B 729 701        
6 B 305 293        

Unscaled Zero Point Vibrational Energy (zpe) 1413.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1360.1 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 CCSD(T)/6-31G*
ABC
0.35091 0.09052 0.08417

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.410 0.880 -0.411
S2 0.410 -0.880 -0.411
F3 0.410 1.774 0.730
F4 -0.410 -1.774 0.730

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.94131.66572.8890
S21.94132.88901.6657
F31.66572.88903.6417
F42.88901.66573.6417

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 106.191 S2 S1 F3 106.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability