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All results from a given calculation for S2F2 (Thio-thionyl fluoride)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-994.987750
Energy at 298.15K-994.982570
HF Energy-993.796080
Nuclear repulsion energy241.660569
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 CBS-Q
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' 874 874 284.00      
2 A' 734 734 142.58      
3 A' 458 458 19.04      
4 A' 370 370 20.02      
5 A" 849 849 166.24      
6 A" 297 297 1.57      

Unscaled Zero Point Vibrational Energy (zpe) 1790.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1790.9 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 CBS-Q
ABC
0.26148 0.12862 0.09811

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.538 0.130 0.000
S2 -1.144 0.960 0.000
F3 0.538 -0.969 1.140
F4 0.538 -0.969 -1.140

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.87601.58341.5834
S21.87602.80172.8017
F31.58342.80172.2798
F41.58342.80172.2798

picture of Thio-thionyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 S1 F3 107.869 S2 S1 F4 107.869
F3 S1 F4 92.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability