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

using model chemistry: CCSD(T)=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-747.521715
Energy at 298.15K-747.524666
HF Energy-746.235997
Nuclear repulsion energy290.055733
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 CCSD(T)=FULL/cc-pVTZ
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 1277 1224        
2 A1 855 819        
3 A1 544 521        
4 A1 381 365        
5 A2 377 361        
6 B1 897 859        
7 B1 530 507        
8 B2 1514 1451        
9 B2 536 514        

Unscaled Zero Point Vibrational Energy (zpe) 3455.1 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 3310.0 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 CCSD(T)=FULL/cc-pVTZ
ABC
0.16858 0.16687 0.16535

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.167
O2 0.000 1.256 0.819
O3 0.000 -1.256 0.819
F4 1.142 0.000 -0.876
F5 -1.142 0.000 -0.876

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.41491.41491.54681.5468
O21.41492.51202.39892.3989
O31.41492.51202.39892.3989
F41.54682.39892.39892.2836
F51.54682.39892.39892.2836

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 125.162 O2 S1 F4 108.099
O2 S1 F5 108.099 O3 S1 F4 108.099
O3 S1 F5 108.099 F4 S1 F5 95.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability