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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-870.353709
Energy at 298.15K-870.356220
HF Energy-869.575418
Nuclear repulsion energy371.465043
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 MP2/6-31G
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 1155 1105 211.14      
2 A1 616 590 47.35      
3 A1 543 520 0.29      
4 A1 392 375 28.50      
5 A1 102 98 0.26      
6 A2 380 363 0.00      
7 B1 750 717 155.86      
8 B1 392 375 21.13      
9 B1 224 214 0.12      
10 B2 794 760 201.91      
11 B2 434 415 31.66      
12 B2 366 350 0.55      

Unscaled Zero Point Vibrational Energy (zpe) 3073.7 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 2940.9 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 MP2/6-31G
ABC
0.10804 0.09029 0.08477

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.171
O2 0.000 0.000 1.727
F3 0.000 1.738 -0.152
F4 0.000 -1.738 -0.152
F5 1.488 0.000 -0.768
F6 -1.488 0.000 -0.768

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.55581.76771.76771.75971.7597
O21.55582.55922.55922.90532.9053
F31.76772.55923.47592.36942.3694
F41.76772.55923.47592.36942.3694
F51.75972.90532.36942.36942.9754
F61.75972.90532.36942.36942.9754

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 100.524 O2 S1 F4 100.524
O2 S1 F5 122.279 O2 S1 F6 122.279
F3 S1 F4 158.952 F3 S1 F5 84.402
F3 S1 F6 84.402 F4 S1 F5 84.402
F4 S1 F6 84.402 F5 S1 F6 115.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability