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All results from a given calculation for S2F2 (Thio-thionyl fluoride)

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-994.431726
Energy at 298.15K-994.433075
HF Energy-993.810829
Nuclear repulsion energy237.951334
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 CCD/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' 801 751 355.16      
2 A' 755 708 37.66      
3 A' 416 390 10.49      
4 A' 338 317 14.42      
5 A" 762 715 137.29      
6 A" 261 245 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 1666.6 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 1562.6 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 CCD/6-31G**
ABC
0.26819 0.12864 0.09900

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.537 0.146 0.000
S2 -1.141 0.979 0.000
F3 0.537 -1.000 1.159
F4 0.537 -1.000 -1.159

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.87321.62991.6299
S21.87322.84152.8415
F31.62992.84152.3181
F41.62992.84152.3181

picture of Thio-thionyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 S1 F3 108.217 S2 S1 F4 108.217
F3 S1 F4 90.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability