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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-672.024753
Energy at 298.15K-672.028099
HF Energy-671.261734
Nuclear repulsion energy191.065542
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/6-311G*
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' 1341 1284 158.44      
2 A' 791 757 196.51      
3 A' 518 496 33.67      
4 A' 364 349 6.67      
5 A" 734 702 210.07      
6 A" 379 363 5.27      

Unscaled Zero Point Vibrational Energy (zpe) 2063.3 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1975.4 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 QCISD/6-311G*
ABC
0.27812 0.26880 0.15987

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.248 0.367 0.000
O2 -1.053 0.962 0.000
F3 0.248 -0.754 1.166
F4 0.248 -0.754 -1.166

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.42991.61791.6179
O21.42992.44872.4487
F31.61792.44872.3323
F41.61792.44872.3323

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 106.753 O2 S1 F4 106.753
F3 S1 F4 92.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability