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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-994.354043
Energy at 298.15K-994.355077
Nuclear repulsion energy228.621469
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 CID/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 835 771 75.51      
2 A 604 558 0.01      
3 A 283 261 0.17      
4 A 185 171 4.00      
5 B 809 747 157.90      
6 B 330 305 15.07      

Unscaled Zero Point Vibrational Energy (zpe) 1522.5 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 1406.3 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 CID/6-31G*
ABC
0.35420 0.09352 0.08713

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.412 0.880 -0.407
S2 0.412 -0.880 -0.407
F3 0.412 1.728 0.723
F4 -0.412 -1.728 0.723

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.94251.63542.8419
S21.94252.84191.6354
F31.63542.84193.5533
F42.84191.63543.5533

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 104.855 S2 S1 F3 104.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability