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All results from a given calculation for F2SO (Thionyl Fluoride)

using model chemistry: MP4=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 MP4=FULL/3-21G
 hartrees
Energy at 0K-668.140191
Energy at 298.15K-668.143126
HF Energy-667.638153
Nuclear repulsion energy177.624822
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 MP4=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' 1256 1229        
2 A' 640 627        
3 A' 407 398        
4 A' 245 240        
5 A" 648 635        
6 A" 318 311        

Unscaled Zero Point Vibrational Energy (zpe) 1757.4 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1720.2 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 MP4=FULL/3-21G
ABC
0.24056 0.23215 0.13972

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.273 0.404 0.000
O2 -1.160 1.002 0.000
F3 0.273 -0.805 1.247
F4 0.273 -0.805 -1.247

Atom - Atom Distances (Å)
  S1 O2 F3 F4
S11.55291.73671.7367
O21.55292.62182.6218
F31.73672.62182.4934
F41.73672.62182.4934

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 105.551 O2 S1 F4 105.551
F3 S1 F4 91.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability