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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-746.742617
Energy at 298.15K-746.745607
HF Energy-746.022401
Nuclear repulsion energy289.597749
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 CISD/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 1330 1231 196.77      
2 A1 911 844 123.56      
3 A1 563 521 42.48      
4 A1 383 355 0.02      
5 A2 378 350 0.00      
6 B1 958 887 262.80      
7 B1 548 508 37.36      
8 B2 1568 1452 329.81      
9 B2 547 507 42.85      

Unscaled Zero Point Vibrational Energy (zpe) 3593.0 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3326.4 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 CISD/6-31G*
ABC
0.16844 0.16565 0.16496

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.170
O2 0.000 1.253 0.821
O3 0.000 -1.253 0.821
F4 1.145 0.000 -0.881
F5 -1.145 0.000 -0.881

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.41241.41241.55421.5542
O21.41242.50682.40392.4039
O31.41242.50682.40392.4039
F41.55422.40392.40392.2903
F51.55422.40392.40392.2903

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 125.108 O2 S1 F4 108.158
O2 S1 F5 108.158 O3 S1 F4 108.158
O3 S1 F5 108.158 F4 S1 F5 94.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability