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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-989.590874
Energy at 298.15K-989.591815
Nuclear repulsion energy226.418384
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 QCISD/3-21G*
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 777 747 32.08      
2 A 593 570 0.03      
3 A 268 258 0.24      
4 A 182 175 3.77      
5 B 753 724 93.88      
6 B 302 290 11.46      

Unscaled Zero Point Vibrational Energy (zpe) 1437.6 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1381.7 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 QCISD/3-21G*
ABC
0.35730 0.09044 0.08426

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.407 0.878 -0.407
S2 0.407 -0.878 -0.407
F3 0.407 1.779 0.723
F4 -0.407 -1.779 0.723

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.93481.65902.8869
S21.93482.88691.6590
F31.65902.88693.6500
F42.88691.65903.6500

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 106.639 S2 S1 F3 106.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability