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

using model chemistry: QCISD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-747.154733
Energy at 298.15K-747.157492
HF Energy-746.157428
Nuclear repulsion energy284.238003
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)/TZVP
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 1156        
2 A1 788 759        
3 A1 499 480        
4 A1 351 339        
5 A2 351 339        
6 B1 831 800        
7 B1 492 473        
8 B2 1452 1398        
9 B2 506 487        

Unscaled Zero Point Vibrational Energy (zpe) 3234.8 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 3115.8 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 QCISD(T)/TZVP
ABC
0.16103 0.16076 0.15920

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.182
O2 0.000 1.285 0.823
O3 0.000 -1.285 0.823
F4 1.168 0.000 -0.893
F5 -1.168 0.000 -0.893

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.43681.43681.58721.5872
O21.43682.57092.44202.4420
O31.43682.57092.44202.4420
F41.58722.44202.44202.3358
F51.58722.44202.44202.3358

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 126.927 O2 S1 F4 107.610
O2 S1 F5 107.610 O3 S1 F4 107.610
O3 S1 F5 107.610 F4 S1 F5 94.753
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability