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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-870.979836
Energy at 298.15K-870.983492
HF Energy-869.961908
Nuclear repulsion energy409.395957
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 MP3/6-31G*
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 1410 1324 248.70      
2 A1 811 762 50.71      
3 A1 649 609 2.26      
4 A1 559 525 34.47      
5 A1 181 170 0.02      
6 A2 547 513 0.00      
7 B1 958 899 246.53      
8 B1 554 520 28.96      
9 B1 277 260 0.37      
10 B2 931 873 451.07      
11 B2 626 587 39.83      
12 B2 539 506 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 4019.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3773.0 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 MP3/6-31G*
ABC
0.13384 0.10671 0.10401

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.142
O2 0.000 0.000 1.569
F3 0.000 1.598 -0.087
F4 0.000 -1.598 -0.087
F5 1.308 0.000 -0.737
F6 -1.308 0.000 -0.737

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42751.61441.61441.57581.5758
O21.42752.30142.30142.65132.6513
F31.61442.30143.19632.16522.1652
F41.61442.30143.19632.16522.1652
F51.57582.65132.16522.16522.6164
F61.57582.65132.16522.16522.6164

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 98.137 O2 S1 F4 98.137
O2 S1 F5 123.886 O2 S1 F6 123.886
F3 S1 F4 163.727 F3 S1 F5 85.474
F3 S1 F6 85.474 F4 S1 F5 85.474
F4 S1 F6 85.474 F5 S1 F6 112.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability