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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-746.871085
Energy at 298.15K-746.873947
HF Energy-746.018069
Nuclear repulsion energy286.283564
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/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 1269 1199 174.70      
2 A1 861 813 112.29      
3 A1 534 504 35.11      
4 A1 365 345 0.01      
5 A2 359 339 0.00      
6 B1 914 863 236.75      
7 B1 516 488 29.98      
8 B2 1503 1419 275.64      
9 B2 521 492 38.24      

Unscaled Zero Point Vibrational Energy (zpe) 3421.6 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3231.0 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/6-31G*
ABC
0.16470 0.16198 0.16107

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.169
O2 0.000 1.259 0.824
O3 0.000 -1.259 0.824
F4 1.150 0.000 -0.883
F5 -1.150 0.000 -0.883

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.41921.41921.55821.5582
O21.41922.51812.41242.4124
O31.41922.51812.41242.4124
F41.55822.41242.41242.2990
F51.55822.41242.41242.2990

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 125.035 O2 S1 F4 108.152
O2 S1 F5 108.152 O3 S1 F4 108.152
O3 S1 F5 108.152 F4 S1 F5 95.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability