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

using model chemistry: MP3/aug-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 MP3/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-994.900735
Energy at 298.15K-994.902346
HF Energy-994.006631
Nuclear repulsion energy242.037306
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 MP3/aug-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' 798 798 370.35      
2 A' 763 763 27.11      
3 A' 442 442 5.56      
4 A' 356 356 12.61      
5 A" 747 747 147.79      
6 A" 281 281 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1693.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1693.1 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 MP3/aug-cc-pV(T+d)Z
ABC
0.27931 0.13246 0.10208

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/aug-cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.533 0.135 0.000
S2 -1.133 0.963 0.000
F3 0.533 -0.976 1.137
F4 0.533 -0.976 -1.137

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.86021.58951.5895
S21.86022.79762.7976
F31.58952.79762.2738
F41.58952.79762.2738

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 108.125 S2 S1 F4 108.125
F3 S1 F4 91.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability