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

using model chemistry: CCD/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-994.869781
Energy at 298.15K-994.871229
HF Energy-994.000332
Nuclear repulsion energy242.187030
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/cc-pV(T+d)Z
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' 810 772 358.83      
2 A' 765 728 45.34      
3 A' 444 423 6.88      
4 A' 357 340 12.34      
5 A" 764 728 155.76      
6 A" 284 270 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 1711.9 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1630.1 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/cc-pV(T+d)Z
ABC
0.27896 0.13281 0.10210

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.533 0.132 0.000
S2 -1.133 0.962 0.000
F3 0.533 -0.972 1.139
F4 0.533 -0.972 -1.139

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.86131.58631.5863
S21.86132.79562.7956
F31.58632.79562.2783
F41.58632.79562.2783

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 108.098 S2 S1 F4 108.098
F3 S1 F4 91.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability