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

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-994.544733
Energy at 298.15K-994.545917
HF Energy-993.849183
Nuclear repulsion energy233.030239
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 CCSD(T)/cc-pVDZ
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' 750 734        
2 A' 694 679        
3 A' 372 364        
4 A' 305 298        
5 A" 685 671        
6 A" 247 242        

Unscaled Zero Point Vibrational Energy (zpe) 1526.3 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1493.9 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 CCSD(T)/cc-pVDZ
ABC
0.25250 0.12483 0.09514

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.545 0.152 0.000
S2 -1.159 0.991 0.000
F3 0.545 -1.016 1.197
F4 0.545 -1.016 -1.197

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.89921.67281.6728
S21.89922.89222.8922
F31.67282.89222.3943
F41.67282.89222.3943

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 107.960 S2 S1 F4 107.960
F3 S1 F4 91.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability