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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-742.605919
Energy at 298.15K-742.608138
HF Energy-741.983620
Nuclear repulsion energy265.352619
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 MP4/3-21G
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 1090 1058        
2 A1 699 678        
3 A1 405 393        
4 A1 270 262        
5 A2 282 273        
6 B1 786 762        
7 B1 369 358        
8 B2 1277 1238        
9 B2 402 390        

Unscaled Zero Point Vibrational Energy (zpe) 2789.3 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2705.1 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 MP4/3-21G
ABC
0.14326 0.14077 0.13585

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.193
O2 0.000 1.381 0.901
O3 0.000 -1.381 0.901
F4 1.221 0.000 -0.973
F5 -1.221 0.000 -0.973

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.55211.55211.68811.6881
O21.55212.76202.62872.6287
O31.55212.76202.62872.6287
F41.68812.62872.62872.4424
F51.68812.62872.62872.4424

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 125.679 O2 S1 F4 108.370
O2 S1 F5 108.370 O3 S1 F4 108.370
O3 S1 F5 108.370 F4 S1 F5 92.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability