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

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-982.354251
Energy at 298.15K-982.355091
HF Energy-982.248308
Nuclear repulsion energy226.725241
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 MP2=FULL/STO-3G
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' 748 665 39.94      
2 A' 668 594 119.67      
3 A' 323 287 13.51      
4 A' 272 242 9.25      
5 A" 696 619 29.54      
6 A" 225 200 1.71      

Unscaled Zero Point Vibrational Energy (zpe) 1466.1 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1303.2 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 MP2=FULL/STO-3G
ABC
0.23960 0.11793 0.09264

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.589 0.222 0.000
S2 -1.251 0.928 0.000
F3 0.589 -1.022 1.200
F4 0.589 -1.022 -1.200

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.96991.72811.7281
S21.96992.93642.9364
F31.72812.93642.3996
F41.72812.93642.3996

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 104.942 S2 S1 F4 104.942
F3 S1 F4 87.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability