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

using model chemistry: MP4=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-671.904973
Energy at 298.15K-671.908259
HF Energy-671.175681
Nuclear repulsion energy189.028542
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=FULL/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' 1299 1249        
2 A' 810 779        
3 A' 493 474        
4 A' 345 332        
5 A" 772 743        
6 A" 353 340        

Unscaled Zero Point Vibrational Energy (zpe) 2036.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1957.9 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=FULL/6-31G*
ABC
0.27465 0.26127 0.15654

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.251 0.369 0.000
O2 -1.068 0.981 0.000
F3 0.251 -0.764 1.173
F4 0.251 -0.764 -1.173

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.45411.63051.6305
O21.45412.48162.4816
F31.63052.48162.3458
F41.63052.48162.3458

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 106.988 O2 S1 F4 106.988
F3 S1 F4 92.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability