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All results from a given calculation for F2SO (Thionyl Fluoride)

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-672.199897
Energy at 298.15K-672.203184
HF Energy-671.259999
Nuclear repulsion energy189.954347
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=FULL/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 A' 1377 1304 144.46      
2 A' 763 723 204.39      
3 A' 503 476 32.14      
4 A' 351 332 5.57      
5 A" 699 662 216.03      
6 A" 370 351 3.52      

Unscaled Zero Point Vibrational Energy (zpe) 2031.1 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1923.7 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=FULL/6-311G*
ABC
0.27473 0.26575 0.15747

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.247 0.368 0.000
O2 -1.049 0.977 0.000
F3 0.247 -0.761 1.175
F4 0.247 -0.761 -1.175

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.43181.62981.6298
O21.43182.46592.4659
F31.62982.46592.3507
F41.62982.46592.3507

picture of Thionyl Fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 107.128 O2 S1 F4 107.128
F3 S1 F4 92.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability