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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-746.854603
Energy at 298.15K-746.857506
HF Energy-746.019830
Nuclear repulsion energy287.381590
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 MP3/6-31G*
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 1303 1223 181.91      
2 A1 875 822 120.00      
3 A1 545 511 36.99      
4 A1 370 348 0.00      
5 A2 363 341 0.00      
6 B1 922 866 244.54      
7 B1 527 495 31.58      
8 B2 1540 1445 311.63      
9 B2 530 497 39.77      

Unscaled Zero Point Vibrational Energy (zpe) 3487.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3273.8 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 MP3/6-31G*
ABC
0.16606 0.16301 0.16236

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.174
O2 0.000 1.262 0.827
O3 0.000 -1.262 0.827
F4 1.153 0.000 -0.890
F5 -1.153 0.000 -0.890

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.42091.42091.56901.5690
O21.42092.52432.42262.4226
O31.42092.52432.42262.4226
F41.56902.42262.42262.3069
F51.56902.42262.42262.3069

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 125.317 O2 S1 F4 108.141
O2 S1 F5 108.141 O3 S1 F4 108.141
O3 S1 F5 108.141 F4 S1 F5 94.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability