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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-746.885565
Energy at 298.15K-746.888442
HF Energy-746.028478
Nuclear repulsion energy286.227821
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/6-31+G**
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 1273 1200 184.08      
2 A1 843 794 143.36      
3 A1 537 506 34.35      
4 A1 367 346 0.01      
5 A2 362 341 0.00      
6 B1 878 827 271.51      
7 B1 519 489 28.70      
8 B2 1509 1422 314.97      
9 B2 524 494 41.11      

Unscaled Zero Point Vibrational Energy (zpe) 3406.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3209.6 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/6-31+G**
ABC
0.16449 0.16168 0.16128

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.176
O2 0.000 1.267 0.828
O3 0.000 -1.267 0.828
F4 1.160 0.000 -0.893
F5 -1.160 0.000 -0.893

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.42491.42491.57721.5772
O21.42492.53452.43122.4312
O31.42492.53452.43122.4312
F41.57722.43122.43122.3197
F51.57722.43122.43122.3197

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 125.585 O2 S1 F4 108.050
O2 S1 F5 108.050 O3 S1 F4 108.050
O3 S1 F5 108.050 F4 S1 F5 94.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability