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/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-73.488625
Energy at 298.15K-73.491210
HF Energy-73.037157
Nuclear repulsion energy61.820206
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' 1271 1228 164.34      
2 A' 559 541 126.58      
3 A' 344 333 30.78      
4 A' 191 185 2.49      
5 A" 515 498 130.69      
6 A" 262 253 1.18      

Unscaled Zero Point Vibrational Energy (zpe) 1571.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1518.1 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 MP2/CEP-31G
ABC
0.21541 0.20787 0.12398

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 0.272 0.442 0.000
O2 -1.155 1.047 0.000
F3 0.272 -0.858 1.352
F4 0.272 -0.858 -1.352

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.55041.87531.8753
O21.55042.73772.7377
F31.87532.73772.7031
F41.87532.73772.7031

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 105.709 O2 S1 F4 105.709
F3 S1 F4 92.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability