return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-671.854281
Energy at 298.15K-671.857611
HF Energy-671.177187
Nuclear repulsion energy189.620032
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 MP2/6-31G**
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' 1362 1276 138.05      
2 A' 828 775 179.16      
3 A' 504 472 28.07      
4 A' 353 331 5.31      
5 A" 778 729 192.43      
6 A" 360 337 5.28      

Unscaled Zero Point Vibrational Energy (zpe) 2092.8 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1959.9 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 MP2/6-31G**
ABC
0.27677 0.26256 0.15716

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.249 0.367 0.000
O2 -1.058 0.985 0.000
F3 0.249 -0.764 1.170
F4 0.249 -0.764 -1.170

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.44621.62651.6265
O21.44622.47712.4771
F31.62652.47712.3393
F41.62652.47712.3393

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 107.298 O2 S1 F4 107.298
F3 S1 F4 91.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability