return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-746.239236
Energy at 298.15K-746.241235
HF Energy-745.642116
Nuclear repulsion energy259.321079
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
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 940 902 121.17      
2 A1 703 675 43.39      
3 A1 379 363 32.30      
4 A1 255 245 0.17      
5 A2 245 235 0.00      
6 B1 763 732 123.13      
7 B1 339 325 31.68      
8 B2 1055 1012 126.64      
9 B2 371 356 35.04      

Unscaled Zero Point Vibrational Energy (zpe) 2525.1 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 2422.9 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
ABC
0.13696 0.13387 0.13001

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.196
O2 0.000 1.408 0.925
O3 0.000 -1.408 0.925
F4 1.253 0.000 -0.996
F5 -1.253 0.000 -0.996

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.58551.58551.72951.7295
O21.58552.81582.69132.6913
O31.58552.81582.69132.6913
F41.72952.69132.69132.5064
F51.72952.69132.69132.5064

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 125.247 O2 S1 F4 108.476
O2 S1 F5 108.476 O3 S1 F4 108.476
O3 S1 F5 108.476 F4 S1 F5 92.870
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability