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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-993.986473
Energy at 298.15K-993.987346
HF Energy-993.634152
Nuclear repulsion energy220.248551
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 CISD/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' 709 665 134.36      
2 A' 545 511 77.36      
3 A' 301 282 15.22      
4 A' 254 238 11.52      
5 A" 692 649 70.82      
6 A" 206 193 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 1353.6 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1269.4 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 CISD/6-31G
ABC
0.22864 0.11046 0.08540

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.599 0.172 0.000
S2 -1.272 1.013 0.000
F3 0.599 -1.053 1.249
F4 0.599 -1.053 -1.249

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.05141.74881.7488
S22.05143.05393.0539
F31.74883.05392.4977
F41.74883.05392.4977

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 106.682 S2 S1 F4 106.682
F3 S1 F4 91.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability