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

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-672.400248
Energy at 298.15K-672.403594
HF Energy-671.349024
Nuclear repulsion energy191.528465
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 MP4=FULL/cc-pVTZ
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' 1309 1261        
2 A' 791 762        
3 A' 508 489        
4 A' 361 348        
5 A" 740 712        
6 A" 379 365        

Unscaled Zero Point Vibrational Energy (zpe) 2043.9 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 1968.1 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 MP4=FULL/cc-pVTZ
ABC
0.27915 0.27059 0.16093

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.250 0.363 0.000
O2 -1.062 0.954 0.000
F3 0.250 -0.746 1.163
F4 0.250 -0.746 -1.163

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.43841.60741.6074
O21.43842.44222.4422
F31.60742.44222.3266
F41.60742.44222.3266

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 106.475 O2 S1 F4 106.475
F3 S1 F4 92.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability