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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-671.861164
Energy at 298.15K-671.864533
HF Energy-671.178560
Nuclear repulsion energy190.436337
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 QCISD/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' 1326 1249 147.38      
2 A' 848 799 171.53      
3 A' 515 484 30.30      
4 A' 362 341 5.66      
5 A" 804 757 188.69      
6 A" 367 346 6.77      

Unscaled Zero Point Vibrational Energy (zpe) 2111.4 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1987.7 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 QCISD/6-31G**
ABC
0.27850 0.26538 0.15900

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.250 0.367 0.000
O2 -1.062 0.970 0.000
F3 0.250 -0.757 1.164
F4 0.250 -0.757 -1.164

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.44431.61821.6182
O21.44432.46202.4620
F31.61822.46202.3288
F41.61822.46202.3288

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 106.874 O2 S1 F4 106.874
F3 S1 F4 92.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability