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

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-746.924942
Energy at 298.15K-746.928002
HF Energy-746.123211
Nuclear repulsion energy292.329770
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/6-311G*
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 1345 1250 203.15      
2 A1 899 835 153.79      
3 A1 572 532 48.84      
4 A1 395 367 0.00      
5 A2 397 369 0.00      
6 B1 932 866 297.24      
7 B1 565 525 38.20      
8 B2 1605 1491 382.38      
9 B2 567 526 52.21      

Unscaled Zero Point Vibrational Energy (zpe) 3637.7 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 3379.8 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 CID/6-311G*
ABC
0.17082 0.16884 0.16868

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.169
O2 0.000 1.241 0.809
O3 0.000 -1.241 0.809
F4 1.140 0.000 -0.870
F5 -1.140 0.000 -0.870

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.39641.39641.54251.5425
O21.39642.48272.37862.3786
O31.39642.48272.37862.3786
F41.54252.37862.37862.2802
F51.54252.37862.37862.2802

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 125.491 O2 S1 F4 107.966
O2 S1 F5 107.966 O3 S1 F4 107.966
O3 S1 F5 107.966 F4 S1 F5 95.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability