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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-993.980628
Energy at 298.15K-993.981516
HF Energy-993.634368
Nuclear repulsion energy220.678979
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 CID/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' 712 666 132.39      
2 A' 546 511 85.66      
3 A' 304 284 15.97      
4 A' 257 241 12.26      
5 A" 696 651 70.78      
6 A" 207 194 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 1361.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1273.1 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 CID/6-31G
ABC
0.22973 0.11083 0.08578

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.598 0.173 0.000
S2 -1.270 1.010 0.000
F3 0.598 -1.051 1.245
F4 0.598 -1.051 -1.245

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.04721.74601.7460
S22.04723.04773.0477
F31.74603.04772.4901
F41.74603.04772.4901

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 106.655 S2 S1 F4 106.655
F3 S1 F4 90.973
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability