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

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-871.289914
Energy at 298.15K-871.293169
HF Energy-870.022611
Nuclear repulsion energy399.081504
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 MP4/6-31G*
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 1346 1315        
2 A1 761 744        
3 A1 619 605        
4 A1 534 521        
5 A1 163 160        
6 A2 528 515        
7 B1 915 894        
8 B1 528 516        
9 B1 266 260        
10 B2 892 872        
11 B2 595 581        
12 B2 510 498        

Unscaled Zero Point Vibrational Energy (zpe) 3828.6 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 3740.2 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/aug-cc-pVDZ
ABC
0.12795 0.10001 0.09978

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.150
O2 0.000 0.000 1.614
F3 0.000 1.646 -0.071
F4 0.000 -1.646 -0.071
F5 1.319 0.000 -0.780
F6 -1.319 0.000 -0.780

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.46431.66031.66031.61351.6135
O21.46432.35522.35522.73332.7333
F31.66032.35523.29112.22472.2247
F41.66032.35523.29112.22472.2247
F51.61352.73332.22472.22472.6373
F61.61352.73332.22472.22472.6373

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 97.640 O2 S1 F4 97.640
O2 S1 F5 125.191 O2 S1 F6 125.191
F3 S1 F4 164.721 F3 S1 F5 85.606
F3 S1 F6 85.606 F4 S1 F5 85.606
F4 S1 F6 85.606 F5 S1 F6 109.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability