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All results from a given calculation for F2SO (Thionyl Fluoride)

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-672.011476
Energy at 298.15K-672.014869
HF Energy-671.263274
Nuclear repulsion energy192.064909
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/6-311G*
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' 1401 1338 193.86      
2 A' 810 773 209.94      
3 A' 535 511 36.67      
4 A' 376 360 7.82      
5 A" 747 713 218.40      
6 A" 387 370 5.49      

Unscaled Zero Point Vibrational Energy (zpe) 2127.7 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2032.2 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/6-311G*
ABC
0.28182 0.27096 0.16146

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.246 0.366 0.000
O2 -1.045 0.961 0.000
F3 0.246 -0.752 1.159
F4 0.246 -0.752 -1.159

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.42151.61001.6100
O21.42152.43812.4381
F31.61002.43812.3172
F41.61002.43812.3172

picture of Thionyl Fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 106.912 O2 S1 F4 106.912
F3 S1 F4 92.050
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability