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

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-742.578869
Energy at 298.15K-742.581135
HF Energy-741.987911
Nuclear repulsion energy266.837377
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/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 1024 992 101.99      
2 A1 735 712 38.25      
3 A1 409 397 34.54      
4 A1 287 278 0.30      
5 A2 286 277 0.00      
6 B1 855 828 121.89      
7 B1 364 353 36.00      
8 B2 1154 1119 56.69      
9 B2 406 394 38.88      

Unscaled Zero Point Vibrational Energy (zpe) 2759.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2674.9 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/3-21G
ABC
0.14452 0.14382 0.13655

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.182
O2 0.000 1.386 0.899
O3 0.000 -1.386 0.899
F4 1.205 0.000 -0.961
F5 -1.205 0.000 -0.961

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.56041.56041.66151.6615
O21.56042.77182.61442.6144
O31.56042.77182.61442.6144
F41.66152.61442.61442.4107
F51.66152.61442.61442.4107

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 125.285 O2 S1 F4 108.438
O2 S1 F5 108.438 O3 S1 F4 108.438
O3 S1 F5 108.438 F4 S1 F5 93.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability