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

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-746.894368
Energy at 298.15K-746.897246
HF Energy-746.018755
Nuclear repulsion energy286.722940
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 CCSD=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1277 1213 176.14      
2 A1 867 823 111.97      
3 A1 536 509 35.53      
4 A1 367 349 0.01      
5 A2 362 344 0.00      
6 B1 922 876 237.85      
7 B1 519 493 30.52      
8 B2 1511 1435 277.54      
9 B2 524 498 38.50      

Unscaled Zero Point Vibrational Energy (zpe) 3442.4 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 3269.6 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 CCSD=FULL/6-31G*
ABC
0.16509 0.16254 0.16161

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.169
O2 0.000 1.258 0.823
O3 0.000 -1.258 0.823
F4 1.148 0.000 -0.882
F5 -1.148 0.000 -0.882

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.41841.41841.55611.5561
O21.41842.51662.41012.4101
O31.41842.51662.41012.4101
F41.55612.41012.41012.2961
F51.55612.41012.41012.2961

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 125.031 O2 S1 F4 108.152
O2 S1 F5 108.152 O3 S1 F4 108.152
O3 S1 F5 108.152 F4 S1 F5 95.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability