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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-989.527058
Energy at 298.15K-989.528084
Nuclear repulsion energy228.347989
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/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 831 777 39.83      
2 A 608 569 0.07      
3 A 278 260 0.12      
4 A 187 175 4.30      
5 B 806 753 101.34      
6 B 318 297 13.46      

Unscaled Zero Point Vibrational Energy (zpe) 1514.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1414.7 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 CISD/3-21G*
ABC
0.35998 0.09241 0.08620

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.408 0.875 -0.404
S2 0.408 -0.875 -0.404
F3 0.408 1.751 0.718
F4 -0.408 -1.751 0.718

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.93071.64062.8556
S21.93072.85561.6406
F31.64062.85563.5960
F42.85561.64063.5960

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 105.892 S2 S1 F3 105.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability