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All results from a given calculation for F2SO (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-663.012826
Energy at 298.15K-663.015653
HF Energy-662.870691
Nuclear repulsion energy178.711063
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' 1239 1102 75.05      
2 A' 717 637 55.92      
3 A' 417 371 20.40      
4 A' 290 257 6.08      
5 A" 647 576 51.66      
6 A" 307 273 2.88      

Unscaled Zero Point Vibrational Energy (zpe) 1808.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1607.6 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
0.25025 0.22855 0.14680

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 0.281 0.458 0.000
O2 -1.194 0.919 0.000
F3 0.281 -0.815 1.195
F4 0.281 -0.815 -1.195

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.54521.74581.7458
O21.54522.57112.5711
F31.74582.57112.3891
F41.74582.57112.3891

picture of Thionyl Fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 102.581 O2 S1 F4 102.581
F3 S1 F4 86.351
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability