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

using model chemistry: MP3=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 MP3=FULL/3-21G*
 hartrees
Energy at 0K-866.376096
Energy at 298.15K-866.379876
HF Energy-865.640367
Nuclear repulsion energy411.135765
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 MP3=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 1445 1445 252.91      
2 A1 847 847 40.06      
3 A1 697 697 2.61      
4 A1 575 575 50.06      
5 A1 175 175 0.17      
6 A2 563 563 0.00      
7 B1 1022 1022 234.10      
8 B1 563 563 42.61      
9 B1 279 279 0.67      
10 B2 1008 1008 420.33      
11 B2 645 645 60.04      
12 B2 558 558 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4187.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4187.2 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 MP3=FULL/3-21G*
ABC
0.13430 0.10823 0.10482

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.141
O2 0.000 0.000 1.566
F3 0.000 1.586 -0.095
F4 0.000 -1.586 -0.095
F5 1.311 0.000 -0.726
F6 -1.311 0.000 -0.726

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42511.60311.60311.57181.5718
O21.42512.29642.29642.64072.6407
F31.60312.29643.17132.15202.1520
F41.60312.29643.17132.15202.1520
F51.57182.64072.15202.15202.6218
F61.57182.64072.15202.15202.6218

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 98.466 O2 S1 F4 98.466
O2 S1 F5 123.486 O2 S1 F6 123.486
F3 S1 F4 163.067 F3 S1 F5 85.341
F3 S1 F6 85.341 F4 S1 F5 85.341
F4 S1 F6 85.341 F5 S1 F6 113.028
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability