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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-746.946453
Energy at 298.15K-746.949187
HF Energy-746.018772
Nuclear repulsion energy281.460122
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 QCISD(T)/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 1200 1143        
2 A1 793 756        
3 A1 498 475        
4 A1 346 330        
5 A2 343 327        
6 B1 843 804        
7 B1 489 466        
8 B2 1428 1361        
9 B2 491 468        

Unscaled Zero Point Vibrational Energy (zpe) 3215.7 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 3064.9 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 QCISD(T)/cc-pVDZ
ABC
0.15893 0.15676 0.15578

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.185
O2 0.000 1.292 0.837
O3 0.000 -1.292 0.837
F4 1.178 0.000 -0.909
F5 -1.178 0.000 -0.909

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.44661.44661.60751.6075
O21.44662.58332.47022.4702
O31.44662.58332.47022.4702
F41.60752.47022.47022.3554
F51.60752.47022.47022.3554

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 126.478 O2 S1 F4 107.847
O2 S1 F5 107.847 O3 S1 F4 107.847
O3 S1 F5 107.847 F4 S1 F5 94.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability