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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-672.073474
Energy at 298.15K-672.076744
HF Energy-671.300463
Nuclear repulsion energy188.691444
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/TZVP
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' 1346 1275 156.67      
2 A' 757 717 218.15      
3 A' 491 465 30.68      
4 A' 348 330 4.50      
5 A" 693 657 238.68      
6 A" 364 345 2.52      

Unscaled Zero Point Vibrational Energy (zpe) 1999.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1894.8 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/TZVP
ABC
0.26993 0.26323 0.15612

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.251 0.374 0.000
O2 -1.069 0.965 0.000
F3 0.251 -0.761 1.183
F4 0.251 -0.761 -1.183

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.44691.63931.6393
O21.44692.47462.4746
F31.63932.47462.3664
F41.63932.47462.3664

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 106.446 O2 S1 F4 106.446
F3 S1 F4 92.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability