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All results from a given calculation for SOF4 (Sulfur tetrafluoride oxide)

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 C2V 1A1
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-866.054111
Energy at 298.15K-866.057060
HF Energy-865.301231
Nuclear repulsion energy386.221829
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 A1 1205 1180        
2 A1 689 675        
3 A1 611 598        
4 A1 441 432        
5 A1 127 125        
6 A2 427 418        
7 B1 884 866        
8 B1 433 424        
9 B1 240 235        
10 B2 878 859        
11 B2 480 470        
12 B2 402 393        

Unscaled Zero Point Vibrational Energy (zpe) 3409.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3336.8 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
0.11681 0.09641 0.09307

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.155
O2 0.000 0.000 1.700
F3 0.000 1.669 -0.146
F4 0.000 -1.669 -0.146
F5 1.408 0.000 -0.748
F6 -1.408 0.000 -0.748

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.54551.69581.69581.67201.6720
O21.54552.48862.48862.82372.8237
F31.69582.48863.33792.26482.2648
F41.69582.48863.33792.26482.2648
F51.67202.82372.26482.26482.8154
F61.67202.82372.26482.26482.8154

picture of Sulfur tetrafluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 100.206 O2 S1 F4 100.206
O2 S1 F5 122.657 O2 S1 F6 122.657
F3 S1 F4 159.589 F3 S1 F5 84.514
F3 S1 F6 84.514 F4 S1 F5 84.514
F4 S1 F6 84.514 F5 S1 F6 114.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability