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

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-746.352689
Energy at 298.15K-746.354508
HF Energy-745.716859
Nuclear repulsion energy257.159128
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 MP2/SDD
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 1065 1028 119.53      
2 A1 577 557 148.21      
3 A1 375 362 6.19      
4 A1 227 219 0.99      
5 A2 239 231 0.00      
6 B1 595 575 196.05      
7 B1 337 325 10.92      
8 B2 1231 1189 302.40      
9 B2 359 346 31.13      

Unscaled Zero Point Vibrational Energy (zpe) 2502.2 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2415.4 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/SDD
ABC
0.13494 0.13042 0.12686

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.219
O2 0.000 1.377 0.928
O3 0.000 -1.377 0.928
F4 1.301 0.000 -1.020
F5 -1.301 0.000 -1.020

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.54891.54891.79641.7964
O21.54892.75392.71742.7174
O31.54892.75392.71742.7174
F41.79642.71742.71742.6013
F51.79642.71742.71742.6013

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 125.483 O2 S1 F4 108.416
O2 S1 F5 108.416 O3 S1 F4 108.416
O3 S1 F5 108.416 F4 S1 F5 92.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability