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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-671.891298
Energy at 298.15K-671.894609
HF Energy-671.190364
Nuclear repulsion energy189.175251
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/6-31+G**
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' 1306 1235 166.05      
2 A' 797 754 206.77      
3 A' 504 476 30.08      
4 A' 351 332 5.54      
5 A" 744 703 235.55      
6 A" 367 347 5.45      

Unscaled Zero Point Vibrational Energy (zpe) 2034.1 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1923.1 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 QCISD/6-31+G**
ABC
0.27259 0.26355 0.15692

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.251 0.372 0.000
O2 -1.066 0.968 0.000
F3 0.251 -0.761 1.177
F4 0.251 -0.761 -1.177

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.44541.63391.6339
O21.44542.47162.4716
F31.63392.47162.3544
F41.63392.47162.3544

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 106.610 O2 S1 F4 106.610
F3 S1 F4 92.189
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability