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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-870.819761
Energy at 298.15K-870.823564
HF Energy-869.965526
Nuclear repulsion energy413.523116
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 CID/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 1449 1339 277.93      
2 A1 857 791 50.90      
3 A1 672 621 2.24      
4 A1 582 537 38.81      
5 A1 189 175 0.02      
6 A2 569 526 0.00      
7 B1 1007 930 272.39      
8 B1 579 535 34.97      
9 B1 289 267 0.55      
10 B2 962 889 494.18      
11 B2 651 601 48.15      
12 B2 561 518 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 4183.9 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3864.7 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 CID/6-31G*
ABC
0.13670 0.10886 0.10603

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.138
O2 0.000 0.000 1.554
F3 0.000 1.583 -0.086
F4 0.000 -1.583 -0.086
F5 1.295 0.000 -0.727
F6 -1.295 0.000 -0.727

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41641.59911.59911.55731.5573
O21.41642.27962.27962.62332.6233
F31.59912.27963.16682.14382.1438
F41.59912.27963.16682.14382.1438
F51.55732.62332.14382.14382.5902
F61.55732.62332.14382.14382.5902

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 98.033 O2 S1 F4 98.033
O2 S1 F5 123.736 O2 S1 F6 123.736
F3 S1 F4 163.934 F3 S1 F5 85.549
F3 S1 F6 85.549 F4 S1 F5 85.549
F4 S1 F6 85.549 F5 S1 F6 112.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability