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

using model chemistry: MP3/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-871.678111
Energy at 298.15K-871.681968
HF Energy-870.253094
Nuclear repulsion energy418.901774
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/cc-pV(T+d)Z
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 1462 1462 267.20      
2 A1 856 856 55.09      
3 A1 635 635 4.05      
4 A1 597 597 33.78      
5 A1 198 198 0.01      
6 A2 585 585 0.00      
7 B1 985 985 269.96      
8 B1 590 590 27.85      
9 B1 277 277 0.26      
10 B2 892 892 498.59      
11 B2 672 672 48.18      
12 B2 582 582 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4164.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4164.8 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/cc-pV(T+d)Z
ABC
0.14129 0.11086 0.10889

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.131
O2 0.000 0.000 1.533
F3 0.000 1.571 -0.073
F4 0.000 -1.571 -0.073
F5 1.267 0.000 -0.725
F6 -1.267 0.000 -0.725

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.40141.58431.58431.52961.5296
O21.40142.24652.24652.58922.5892
F31.58432.24653.14202.12122.1212
F41.58432.24653.14202.12122.1212
F51.52962.58922.12122.12122.5347
F61.52962.58922.12122.12122.5347

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 97.411 O2 S1 F4 97.411
O2 S1 F5 124.048 O2 S1 F6 124.048
F3 S1 F4 165.178 F3 S1 F5 85.859
F3 S1 F6 85.859 F4 S1 F5 85.859
F4 S1 F6 85.859 F5 S1 F6 111.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability