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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-671.848398
Energy at 298.15K-671.851807
HF Energy-671.180066
Nuclear repulsion energy191.278340
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/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' 1387 1300 180.59      
2 A' 863 809 183.97      
3 A' 529 496 33.12      
4 A' 373 350 6.53      
5 A" 813 762 196.50      
6 A" 375 352 6.94      

Unscaled Zero Point Vibrational Energy (zpe) 2170.3 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2034.9 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 CCD/6-31G**
ABC
0.28160 0.26719 0.16028

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.248 0.365 0.000
O2 -1.054 0.971 0.000
F3 0.248 -0.756 1.158
F4 0.248 -0.756 -1.158

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.43571.61221.6122
O21.43572.45312.4531
F31.61222.45312.3165
F41.61222.45312.3165

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 107.049 O2 S1 F4 107.049
F3 S1 F4 91.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability