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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G
 hartrees
Energy at 0K-870.312133
Energy at 298.15K-870.314745
HF Energy-869.583387
Nuclear repulsion energy374.003795
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 MP3=FULL/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 998 998 122.81      
2 A1 644 644 16.93      
3 A1 581 581 0.33      
4 A1 405 405 40.17      
5 A1 94 94 0.08      
6 A2 406 406 0.00      
7 B1 802 802 118.30      
8 B1 403 403 35.70      
9 B1 234 234 1.01      
10 B2 843 843 206.63      
11 B2 445 445 37.69      
12 B2 355 355 3.99      

Unscaled Zero Point Vibrational Energy (zpe) 3105.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3105.2 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 MP3=FULL/6-31G
ABC
0.10847 0.09250 0.08592

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.155
O2 0.000 0.000 1.742
F3 0.000 1.713 -0.185
F4 0.000 -1.713 -0.185
F5 1.493 0.000 -0.728
F6 -1.493 0.000 -0.728

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.58701.74671.74671.73451.7345
O21.58702.57882.57882.88612.8861
F31.74672.57883.42632.33632.3363
F41.74672.57883.42632.33632.3363
F51.73452.88612.33632.33632.9859
F61.73452.88612.33632.33632.9859

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 101.241 O2 S1 F4 101.241
O2 S1 F5 120.603 O2 S1 F6 120.603
F3 S1 F4 157.519 F3 S1 F5 84.305
F3 S1 F6 84.305 F4 S1 F5 84.305
F4 S1 F6 84.305 F5 S1 F6 118.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability