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

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-73.945397
Energy at 298.15K-73.948606
HF Energy-73.286566
Nuclear repulsion energy68.500601
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/CEP-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' 1321 1254 144.90      
2 A' 750 712 208.24      
3 A' 479 454 28.43      
4 A' 336 319 3.80      
5 A" 690 655 228.06      
6 A" 354 336 2.70      

Unscaled Zero Point Vibrational Energy (zpe) 1964.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1865.4 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/CEP-31G*
ABC
0.26569 0.25705 0.15261

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.252 0.376 0.000
O2 -1.071 0.987 0.000
F3 0.252 -0.773 1.194
F4 0.252 -0.773 -1.194

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.45661.65761.6576
O21.45662.50472.5047
F31.65762.50472.3879
F41.65762.50472.3879

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 106.905 O2 S1 F4 106.905
F3 S1 F4 92.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability