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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-89.205101
Energy at 298.15K-89.206811
HF Energy-88.572108
Nuclear repulsion energy97.263306
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/CEP-121G
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 1014 989 125.96      
2 A1 580 566 128.77      
3 A1 348 340 8.11      
4 A1 208 203 0.76      
5 A2 216 211 0.00      
6 B1 596 582 177.45      
7 B1 321 313 10.33      
8 B2 1157 1129 345.73      
9 B2 333 325 25.45      

Unscaled Zero Point Vibrational Energy (zpe) 2386.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2328.9 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/CEP-121G
ABC
0.13044 0.12604 0.12238

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.229
O2 0.000 1.399 0.942
O3 0.000 -1.399 0.942
F4 1.324 0.000 -1.040
F5 -1.324 0.000 -1.040

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.57011.57011.83431.8343
O21.57012.79812.76392.7639
O31.57012.79812.76392.7639
F41.83432.76392.76392.6483
F51.83432.76392.76392.6483

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 126.016 O2 S1 F4 108.306
O2 S1 F5 108.306 O3 S1 F4 108.306
O3 S1 F5 108.306 F4 S1 F5 92.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability