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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-747.071249
Energy at 298.15K-747.074153
HF Energy-746.118590
Nuclear repulsion energy288.203712
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/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 1262 1204 172.89      
2 A1 828 790 138.02      
3 A1 534 509 37.36      
4 A1 371 354 0.00      
5 A2 373 356 0.00      
6 B1 871 831 263.05      
7 B1 524 500 28.19      
8 B2 1518 1448 297.91      
9 B2 533 508 44.96      

Unscaled Zero Point Vibrational Energy (zpe) 3406.2 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3249.9 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/6-311G**
ABC
0.16605 0.16408 0.16399

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.175
O2 0.000 1.259 0.818
O3 0.000 -1.259 0.818
F4 1.156 0.000 -0.883
F5 -1.156 0.000 -0.883

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.41411.41411.56741.5674
O21.41412.51872.41202.4120
O31.41412.51872.41202.4120
F41.56742.41202.41202.3123
F51.56742.41202.41202.3123

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 125.894 O2 S1 F4 107.884
O2 S1 F5 107.884 O3 S1 F4 107.884
O3 S1 F5 107.884 F4 S1 F5 95.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability