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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-994.466936
Energy at 298.15K-994.468157
HF Energy-993.807329
Nuclear repulsion energy235.511061
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 MP4/6-31G*
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' 782 747        
2 A' 716 684        
3 A' 386 369        
4 A' 315 300        
5 A" 708 676        
6 A" 247 236        

Unscaled Zero Point Vibrational Energy (zpe) 1576.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1505.6 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 MP4/6-31G*
ABC
0.26061 0.12668 0.09714

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.540 0.151 0.000
S2 -1.147 0.986 0.000
F3 0.540 -1.011 1.176
F4 0.540 -1.011 -1.176

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.88171.65411.6541
S21.88172.86682.8668
F31.65412.86682.3526
F41.65412.86682.3526

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 108.180 S2 S1 F4 108.180
F3 S1 F4 90.656
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability