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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-747.166696
Energy at 298.15K-747.169629
HF Energy-746.094551
Nuclear repulsion energy290.203985
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 MP2/6-31G(2df,p)
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 1293 1221 141.05      
2 A1 848 801 107.57      
3 A1 544 513 24.46      
4 A1 378 357 0.04      
5 A2 376 355 0.00      
6 B1 894 845 208.64      
7 B1 530 501 19.22      
8 B2 1538 1452 220.47      
9 B2 533 504 29.42      

Unscaled Zero Point Vibrational Energy (zpe) 3466.5 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3274.1 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 MP2/6-31G(2df,p)
ABC
0.16872 0.16712 0.16550

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.166
O2 0.000 1.251 0.815
O3 0.000 -1.251 0.815
F4 1.137 0.000 -0.872
F5 -1.137 0.000 -0.872

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.40941.40941.53981.5398
O21.40942.50222.38852.3885
O31.40942.50222.38852.3885
F41.53982.38852.38852.2735
F51.53982.38852.38852.2735

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 125.176 O2 S1 F4 108.092
O2 S1 F5 108.092 O3 S1 F4 108.092
O3 S1 F5 108.092 F4 S1 F5 95.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability