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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-742.860378
Energy at 298.15K-742.863448
HF Energy-742.329601
Nuclear repulsion energy289.836000
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1354 1260 201.42      
2 A1 944 878 92.83      
3 A1 566 527 52.51      
4 A1 398 371 0.04      
5 A2 398 370 0.00      
6 B1 1016 945 237.38      
7 B1 551 513 47.97      
8 B2 1591 1481 312.12      
9 B2 560 521 50.68      

Unscaled Zero Point Vibrational Energy (zpe) 3689.1 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3432.7 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 CID/3-21G*
ABC
0.16899 0.16605 0.16492

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.169
O2 0.000 1.253 0.822
O3 0.000 -1.253 0.822
F4 1.142 0.000 -0.881
F5 -1.142 0.000 -0.881

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.41291.41291.55121.5512
O21.41292.50612.40292.4029
O31.41292.50612.40292.4029
F41.55122.40292.40292.2834
F51.55122.40292.40292.2834

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 124.958 O2 S1 F4 108.229
O2 S1 F5 108.229 O3 S1 F4 108.229
O3 S1 F5 108.229 F4 S1 F5 94.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability