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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-747.272467
Energy at 298.15K-747.275321
HF Energy-746.116352
Nuclear repulsion energy286.870742
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 MP2=FULL/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 1275 1209 160.71      
2 A1 800 759 154.01      
3 A1 525 498 30.84      
4 A1 363 345 0.01      
5 A2 368 349 0.00      
6 B1 840 797 267.15      
7 B1 514 488 21.34      
8 B2 1543 1463 284.26      
9 B2 524 497 43.37      

Unscaled Zero Point Vibrational Energy (zpe) 3375.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3202.1 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 MP2=FULL/6-311G**
ABC
0.16449 0.16262 0.16241

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.179
O2 0.000 1.265 0.820
O3 0.000 -1.265 0.820
F4 1.162 0.000 -0.888
F5 -1.162 0.000 -0.888

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.41821.41821.57751.5775
O21.41822.52962.42262.4226
O31.41822.52962.42262.4226
F41.57752.42262.42262.3241
F51.57752.42262.42262.3241

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 126.200 O2 S1 F4 107.817
O2 S1 F5 107.817 O3 S1 F4 107.817
O3 S1 F5 107.817 F4 S1 F5 94.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability