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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-994.024944
Energy at 298.15K-994.025742
HF Energy-993.631003
Nuclear repulsion energy218.995605
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 CCD/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' 652 625 121.80      
2 A' 569 545 95.56      
3 A' 290 278 13.67      
4 A' 245 235 10.94      
5 A" 637 611 57.09      
6 A" 199 191 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 1295.2 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1242.8 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 CCD/6-31G
ABC
0.22455 0.10973 0.08483

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.598 0.185 0.000
S2 -1.270 1.014 0.000
F3 0.598 -1.065 1.258
F4 0.598 -1.065 -1.258

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.04411.77301.7730
S22.04413.06513.0651
F31.77303.06512.5151
F41.77303.06512.5151

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 106.620 S2 S1 F4 106.620
F3 S1 F4 90.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability