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

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-746.922367
Energy at 298.15K-746.925127
HF Energy-746.019263
Nuclear repulsion energy281.665438
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 MP2/cc-pVDZ
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 1246 1187 158.34      
2 A1 797 760 133.73      
3 A1 505 481 28.77      
4 A1 348 332 0.01      
5 A2 347 330 0.00      
6 B1 836 796 244.14      
7 B1 496 473 22.46      
8 B2 1490 1419 252.10      
9 B2 496 472 39.16      

Unscaled Zero Point Vibrational Energy (zpe) 3280.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3124.8 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 MP2/cc-pVDZ
ABC
0.15915 0.15680 0.15614

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.187
O2 0.000 1.289 0.835
O3 0.000 -1.289 0.835
F4 1.178 0.000 -0.909
F5 -1.178 0.000 -0.909

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.44351.44351.60861.6086
O21.44352.57892.46832.4683
O31.44352.57892.46832.4683
F41.60862.46832.46832.3561
F51.60862.46832.46832.3561

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 126.580 O2 S1 F4 107.821
O2 S1 F5 107.821 O3 S1 F4 107.821
O3 S1 F5 107.821 F4 S1 F5 94.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability