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

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-747.056475
Energy at 298.15K-747.059420
HF Energy-746.120332
Nuclear repulsion energy289.392188
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/6-311G*
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 1300 1242 181.14      
2 A1 848 810 147.16      
3 A1 547 522 40.24      
4 A1 378 361 0.00      
5 A2 379 362 0.00      
6 B1 884 845 272.36      
7 B1 537 513 29.90      
8 B2 1559 1489 339.41      
9 B2 543 519 47.71      

Unscaled Zero Point Vibrational Energy (zpe) 3487.7 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3331.1 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/6-311G*
ABC
0.16751 0.16544 0.16521

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.174
O2 0.000 1.253 0.816
O3 0.000 -1.253 0.816
F4 1.152 0.000 -0.880
F5 -1.152 0.000 -0.880

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.40791.40791.56131.5613
O21.40792.50652.40252.4025
O31.40792.50652.40252.4025
F41.56132.40252.40252.3032
F51.56132.40252.40252.3032

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 125.792 O2 S1 F4 107.917
O2 S1 F5 107.917 O3 S1 F4 107.917
O3 S1 F5 107.917 F4 S1 F5 95.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability