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

using model chemistry: MP3/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 MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-672.281039
Energy at 298.15K-672.284557
HF Energy-671.369702
Nuclear repulsion energy195.929302
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 MP3/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' 1436 1436 192.52      
2 A' 873 873 197.80      
3 A' 566 566 29.13      
4 A' 403 403 5.93      
5 A" 807 807 220.15      
6 A" 413 413 6.13      

Unscaled Zero Point Vibrational Energy (zpe) 2248.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2248.9 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 MP3/cc-pV(T+d)Z
ABC
0.29359 0.28204 0.16828

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.244 0.353 0.000
O2 -1.037 0.940 0.000
F3 0.244 -0.731 1.135
F4 0.244 -0.731 -1.135

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.40961.56911.5691
O21.40962.39202.3920
F31.56912.39202.2692
F41.56912.39202.2692

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 106.722 O2 S1 F4 106.722
F3 S1 F4 92.622
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability