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

using model chemistry: MP3=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-871.005568
Energy at 298.15K-871.009241
HF Energy-869.962649
Nuclear repulsion energy410.088706
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/6-31G*
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 1417 1330 250.07      
2 A1 817 766 50.63      
3 A1 652 612 2.16      
4 A1 562 527 34.91      
5 A1 182 170 0.02      
6 A2 550 516 0.00      
7 B1 966 906 247.76      
8 B1 556 522 29.34      
9 B1 277 260 0.39      
10 B2 934 876 452.70      
11 B2 629 590 40.69      
12 B2 542 509 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 4041.1 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 3791.7 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/6-31G*
ABC
0.13431 0.10704 0.10440

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

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 1.567
F3 0.000 1.596 -0.086
F4 0.000 -1.596 -0.086
F5 1.305 0.000 -0.736
F6 -1.305 0.000 -0.736

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42641.61161.61161.57251.5725
O21.42642.29782.29782.64742.6474
F31.61162.29783.19112.16152.1615
F41.61162.29783.19112.16152.1615
F51.57252.64742.16152.16152.6108
F61.57252.64742.16152.16152.6108

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 98.099 O2 S1 F4 98.099
O2 S1 F5 123.887 O2 S1 F6 123.887
F3 S1 F4 163.802 F3 S1 F5 85.495
F3 S1 F6 85.495 F4 S1 F5 85.495
F4 S1 F6 85.495 F5 S1 F6 112.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability