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

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-871.486762
Energy at 298.15K-871.490258
HF Energy-870.080715
Nuclear repulsion energy408.129079
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=FULL/6-311G**
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 1413 1341 233.45      
2 A1 749 711 71.86      
3 A1 571 542 9.23      
4 A1 543 515 30.77      
5 A1 172 163 0.00      
6 A2 535 508 0.00      
7 B1 878 833 273.19      
8 B1 536 509 25.77      
9 B1 257 244 0.04      
10 B2 811 769 496.63      
11 B2 614 582 27.02      
12 B2 530 502 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 3805.1 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3609.5 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=FULL/6-311G**
ABC
0.13395 0.10575 0.10289

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

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 1.565
F3 0.000 1.612 -0.087
F4 0.000 -1.612 -0.087
F5 1.309 0.000 -0.736
F6 -1.309 0.000 -0.736

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42131.62821.62821.57761.5776
O21.42132.30842.30842.64782.6478
F31.62822.30843.22342.17552.1755
F41.62822.30843.22342.17552.1755
F51.57762.64782.17552.17552.6186
F61.57762.64782.17552.17552.6186

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 98.167 O2 S1 F4 98.167
O2 S1 F5 123.909 O2 S1 F6 123.909
F3 S1 F4 163.666 F3 S1 F5 85.454
F3 S1 F6 85.454 F4 S1 F5 85.454
F4 S1 F6 85.454 F5 S1 F6 112.182
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability