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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-747.076705
Energy at 298.15K-747.079557
HF Energy-746.116136
Nuclear repulsion energy286.753821
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 MP2/6-311G**
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 1273 1210 160.60      
2 A1 799 759 153.94      
3 A1 525 498 30.71      
4 A1 363 345 0.01      
5 A2 367 349 0.00      
6 B1 840 798 266.90      
7 B1 514 488 21.25      
8 B2 1540 1464 284.32      
9 B2 523 497 43.29      

Unscaled Zero Point Vibrational Energy (zpe) 3371.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3204.0 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 MP2/6-311G**
ABC
0.16437 0.16248 0.16227

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

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 0.821
O3 0.000 -1.265 0.821
F4 1.163 0.000 -0.888
F5 -1.163 0.000 -0.888

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.41881.41881.57811.5781
O21.41882.53052.42362.4236
O31.41882.53052.42362.4236
F41.57812.42362.42362.3250
F51.57812.42362.42362.3250

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 126.195 O2 S1 F4 107.819
O2 S1 F5 107.819 O3 S1 F4 107.819
O3 S1 F5 107.819 F4 S1 F5 94.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability