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/SDD

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/SDD
 hartrees
Energy at 0K-671.513533
Energy at 298.15K-671.516145
HF Energy-671.007461
Nuclear repulsion energy171.422223
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/SDD
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' 1287 1242 146.78      
2 A' 552 533 134.27      
3 A' 358 346 31.81      
4 A' 199 192 2.56      
5 A" 505 488 135.75      
6 A" 273 263 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 1586.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1531.7 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/SDD
ABC
0.22309 0.21450 0.12780

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.267 0.427 0.000
O2 -1.137 1.038 0.000
F3 0.267 -0.841 1.333
F4 0.267 -0.841 -1.333

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.53081.83971.8397
O21.53082.69742.6974
F31.83972.69742.6651
F41.83972.69742.6651

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 105.953 O2 S1 F4 105.953
F3 S1 F4 92.824
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability