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

using model chemistry: CCD/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 CCD/cc-pV(T+d)Z
 hartrees
Energy at 0K-672.282894
Energy at 298.15K-672.286402
HF Energy-671.369303
Nuclear repulsion energy195.600629
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/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' 1421 1353 182.00      
2 A' 868 826 197.48      
3 A' 562 536 28.54      
4 A' 401 382 5.78      
5 A" 803 764 220.78      
6 A" 411 391 5.97      

Unscaled Zero Point Vibrational Energy (zpe) 2232.5 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 2125.8 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 CCD/cc-pV(T+d)Z
ABC
0.29253 0.28117 0.16769

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.245 0.353 0.000
O2 -1.039 0.941 0.000
F3 0.245 -0.732 1.137
F4 0.245 -0.732 -1.137

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.41221.57151.5715
O21.41222.39612.3961
F31.57152.39612.2735
F41.57152.39612.2735

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 106.724 O2 S1 F4 106.724
F3 S1 F4 92.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability