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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-871.003368
Energy at 298.15K-871.006958
HF Energy-869.959785
Nuclear repulsion energy407.721042
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 QCISD/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 1367 1302 222.79      
2 A1 795 757 47.51      
3 A1 639 608 1.90      
4 A1 549 523 33.39      
5 A1 174 166 0.01      
6 A2 540 514 0.00      
7 B1 947 901 237.80      
8 B1 544 518 27.76      
9 B1 273 260 0.35      
10 B2 918 874 437.88      
11 B2 613 584 37.54      
12 B2 528 503 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 3943.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3755.0 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 QCISD/6-31G*
ABC
0.13255 0.10607 0.10309

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.577
F3 0.000 1.603 -0.092
F4 0.000 -1.603 -0.092
F5 1.317 0.000 -0.736
F6 -1.317 0.000 -0.736

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43541.61991.61991.58241.5824
O21.43542.31422.31422.66152.6615
F31.61992.31423.20592.17212.1721
F41.61992.31423.20592.17212.1721
F51.58242.66152.17212.17212.6336
F61.58242.66152.17212.17212.6336

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 98.295 O2 S1 F4 98.295
O2 S1 F5 123.681 O2 S1 F6 123.681
F3 S1 F4 163.410 F3 S1 F5 85.411
F3 S1 F6 85.411 F4 S1 F5 85.411
F4 S1 F6 85.411 F5 S1 F6 112.638
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability