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All results from a given calculation for SO2F2 (Sulfuryl fluoride)

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-747.106022
Energy at 298.15K-747.108920
HF Energy-746.162745
Nuclear repulsion energy287.274071
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1267 1201 184.14      
2 A1 843 799 148.04      
3 A1 529 501 39.45      
4 A1 370 351 0.25      
5 A2 368 349 0.00      
6 B1 873 828 271.53      
7 B1 523 496 28.33      
8 B2 1520 1441 337.52      
9 B2 530 503 45.72      

Unscaled Zero Point Vibrational Energy (zpe) 3411.4 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3234.0 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/TZVP
ABC
0.16457 0.16409 0.16263

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.178
O2 0.000 1.271 0.817
O3 0.000 -1.271 0.817
F4 1.156 0.000 -0.884
F5 -1.156 0.000 -0.884

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.42261.42261.56901.5690
O21.42262.54202.41712.4171
O31.42262.54202.41712.4171
F41.56902.41712.41712.3115
F51.56902.41712.41712.3115

picture of Sulfuryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 126.612 O2 S1 F4 107.688
O2 S1 F5 107.688 O3 S1 F4 107.688
O3 S1 F5 107.688 F4 S1 F5 94.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability