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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-671.765029
Energy at 298.15K-671.768498
HF Energy-671.182160
Nuclear repulsion energy192.963745
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 CID/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' 1421 1313 201.59      
2 A' 896 828 198.16      
3 A' 551 509 37.06      
4 A' 388 358 6.88      
5 A" 844 779 212.19      
6 A" 393 363 7.97      

Unscaled Zero Point Vibrational Energy (zpe) 2246.2 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 2074.8 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 CID/6-31G*
ABC
0.28592 0.27250 0.16319

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.247 0.361 0.000
O2 -1.048 0.959 0.000
F3 0.247 -0.747 1.149
F4 0.247 -0.747 -1.149

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.42561.59671.5967
O21.42562.43022.4302
F31.59672.43022.2988
F41.59672.43022.2988

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 106.909 O2 S1 F4 106.909
F3 S1 F4 92.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability