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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-871.001659
Energy at 298.15K-871.005192
HF Energy-869.957663
Nuclear repulsion energy406.218267
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 1395 1315 216.36      
2 A1 780 735 56.02      
3 A1 625 589 2.38      
4 A1 543 512 31.83      
5 A1 167 157 0.00      
6 A2 535 505 0.00      
7 B1 925 872 246.78      
8 B1 539 508 23.61      
9 B1 270 255 0.17      
10 B2 900 849 436.45      
11 B2 606 571 32.21      
12 B2 520 491 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 3901.5 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 3679.1 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
0.13145 0.10550 0.10221

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 0.144
O2 0.000 0.000 1.582
F3 0.000 1.608 -0.097
F4 0.000 -1.608 -0.097
F5 1.325 0.000 -0.735
F6 -1.325 0.000 -0.735

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43781.62591.62591.59001.5900
O21.43782.32472.32472.66892.6689
F31.62592.32473.21592.17892.1789
F41.62592.32473.21592.17892.1789
F51.59002.66892.17892.17892.6497
F61.59002.66892.17892.17892.6497

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 98.527 O2 S1 F4 98.527
O2 S1 F5 123.564 O2 S1 F6 123.564
F3 S1 F4 162.946 F3 S1 F5 85.298
F3 S1 F6 85.298 F4 S1 F5 85.298
F4 S1 F6 85.298 F5 S1 F6 112.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability