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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-747.429971
Energy at 298.15K-747.432943
HF Energy-746.274954
Nuclear repulsion energy291.025085
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/Def2TZVPP
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 1295 1232 166.76      
2 A1 858 816 128.84      
3 A1 551 524 28.59      
4 A1 386 367 0.05      
5 A2 385 366 0.00      
6 B1 894 851 253.33      
7 B1 539 513 22.71      
8 B2 1538 1464 267.27      
9 B2 543 517 34.61      

Unscaled Zero Point Vibrational Energy (zpe) 3494.3 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3324.8 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 MP2/Def2TZVPP
ABC
0.16934 0.16791 0.16682

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.164
O2 0.000 1.248 0.814
O3 0.000 -1.248 0.814
F4 1.138 0.000 -0.869
F5 -1.138 0.000 -0.869

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.40681.40681.53701.5370
O21.40682.49572.38402.3840
O31.40682.49572.38402.3840
F41.53702.38402.38402.2768
F51.53702.38402.38402.2768

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 124.994 O2 S1 F4 108.075
O2 S1 F5 108.075 O3 S1 F4 108.075
O3 S1 F5 108.075 F4 S1 F5 95.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability