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

using model chemistry: B2PLYP=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-990.418669
Energy at 298.15K-990.419409
HF Energy-990.278796
Nuclear repulsion energy220.394236
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 B2PLYP=FULL/3-21G
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' 668 636 137.20      
2 A' 516 491 44.55      
3 A' 284 271 11.53      
4 A' 228 217 4.65      
5 A" 665 634 58.97      
6 A" 185 176 1.60      

Unscaled Zero Point Vibrational Energy (zpe) 1273.2 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1212.1 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 B2PLYP=FULL/3-21G
ABC
0.23227 0.10940 0.08459

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.567 0.130 0.000
S2 -1.205 1.015 0.000
F3 0.567 -1.018 1.205
F4 0.567 -1.018 -1.205

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.98041.66481.6648
S21.98042.95382.9538
F31.66482.95382.4104
F41.66482.95382.4104

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 107.942 S2 S1 F4 107.942
F3 S1 F4 92.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability