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

using model chemistry: QCISD/6-31G

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/6-31G
 hartrees
Energy at 0K-746.270736
Energy at 298.15K-746.272523
HF Energy-745.639027
Nuclear repulsion energy255.365609
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/6-31G
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 871 840 91.80      
2 A1 644 620 32.58      
3 A1 346 333 25.52      
4 A1 237 229 0.09      
5 A2 232 223 0.00      
6 B1 739 712 107.05      
7 B1 310 298 25.84      
8 B2 960 925 49.50      
9 B2 345 332 30.81      

Unscaled Zero Point Vibrational Energy (zpe) 2341.3 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2256.0 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/6-31G
ABC
0.13199 0.13122 0.12579

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.196
O2 0.000 1.443 0.934
O3 0.000 -1.443 0.934
F4 1.268 0.000 -1.004
F5 -1.268 0.000 -1.004

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.62081.62081.74591.7459
O21.62082.88652.72862.7286
O31.62082.88652.72862.7286
F41.74592.72862.72862.5359
F51.74592.72862.72862.5359

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 125.866 O2 S1 F4 108.228
O2 S1 F5 108.228 O3 S1 F4 108.228
O3 S1 F5 108.228 F4 S1 F5 93.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability