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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-748.019767
Energy at 298.15K-748.014533
HF Energy-746.024216
Nuclear repulsion energy293.519209
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 HF/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 1376 1297 227.56      
2 A1 959 904 129.27      
3 A1 597 563 52.38      
4 A1 408 384 0.05      
5 A2 402 379 0.00      
6 B1 1005 947 290.46      
7 B1 585 551 47.66      
8 B2 1614 1521 393.20      
9 B2 579 546 49.01      

Unscaled Zero Point Vibrational Energy (zpe) 3763.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3545.5 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 MP2=FULL/6-31G*
ABC
0.16335 0.16085 0.15968

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.177
O2 0.000 1.275 0.831
O3 0.000 -1.275 0.831
F4 1.161 0.000 -0.896
F5 -1.161 0.000 -0.896

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.43271.43271.58121.5812
O21.43272.54952.44062.4406
O31.43272.54952.44062.4406
F41.58122.44062.44062.3220
F51.58122.44062.44062.3220

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 124.707 O2 S1 F4 108.252
O2 S1 F5 108.252 O3 S1 F4 108.252
O3 S1 F5 108.252 F4 S1 F5 95.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability