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

using model chemistry: CCD/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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-747.159311
Energy at 298.15K-747.162335
HF Energy-746.098419
Nuclear repulsion energy292.686086
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 CCD/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 1329 1259 158.51      
2 A1 891 844 107.67      
3 A1 566 536 30.70      
4 A1 391 370 0.06      
5 A2 387 367 0.00      
6 B1 931 882 217.58      
7 B1 553 524 25.62      
8 B2 1569 1486 268.13      
9 B2 552 523 32.66      

Unscaled Zero Point Vibrational Energy (zpe) 3584.2 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3395.0 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 CCD/6-31G(2df,p)
ABC
0.17170 0.16977 0.16841

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.165
O2 0.000 1.244 0.812
O3 0.000 -1.244 0.812
F4 1.132 0.000 -0.868
F5 -1.132 0.000 -0.868

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.40231.40231.53261.5326
O21.40232.48762.37772.3777
O31.40232.48762.37772.3777
F41.53262.37772.37772.2640
F51.53262.37772.37772.2640

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 124.991 O2 S1 F4 108.140
O2 S1 F5 108.140 O3 S1 F4 108.140
O3 S1 F5 108.140 F4 S1 F5 95.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability