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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-989.200650
Energy at 298.15K-989.200996
Nuclear repulsion energy206.798245
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 715 693 4.66      
2 A 361 350 0.23      
3 A 171 166 0.00      
4 A 121 117 2.70      
5 B 707 685 31.74      
6 B 204 198 4.79      

Unscaled Zero Point Vibrational Energy (zpe) 1139.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1104.4 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 QCISD/3-21G
ABC
0.29950 0.07468 0.07133

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 -0.474 1.044 -0.426
S2 0.474 -1.044 -0.426
F3 0.474 1.872 0.758
F4 -0.474 -1.872 0.758

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.29371.72763.1475
S22.29373.14751.7276
F31.72763.14753.8614
F43.14751.72763.8614

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 102.101 S2 S1 F3 102.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability