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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-742.930108
Energy at 298.15K-742.933102
HF Energy-742.327544
Nuclear repulsion energy287.913218
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/3-21G*
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 1323 1265 182.27      
2 A1 909 869 89.15      
3 A1 549 525 45.70      
4 A1 387 370 0.06      
5 A2 386 370 0.00      
6 B1 983 940 217.74      
7 B1 532 509 40.46      
8 B2 1560 1492 280.29      
9 B2 544 521 46.73      

Unscaled Zero Point Vibrational Energy (zpe) 3585.8 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3429.8 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 CCD/3-21G*
ABC
0.16688 0.16390 0.16261

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.172
O2 0.000 1.262 0.827
O3 0.000 -1.262 0.827
F4 1.148 0.000 -0.888
F5 -1.148 0.000 -0.888

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.42141.42141.56291.5629
O21.42142.52322.41892.4189
O31.42142.52322.41892.4189
F41.56292.41892.41892.2966
F51.56292.41892.41892.2966

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 125.149 O2 S1 F4 108.207
O2 S1 F5 108.207 O3 S1 F4 108.207
O3 S1 F5 108.207 F4 S1 F5 94.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability