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

using model chemistry: MP4/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 MP4/cc-pV(T+d)Z
 hartrees
Energy at 0K-871.756757
Energy at 298.15K-871.760393
HF Energy-870.246563
Nuclear repulsion energy413.597448
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 MP4/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 1384 1384        
2 A1 789 789        
3 A1 595 595        
4 A1 566 566        
5 A1 179 179        
6 A2 558 558        
7 B1 927 927        
8 B1 557 557        
9 B1 259 259        
10 B2 839 839        
11 B2 634 634        
12 B2 550 550        

Unscaled Zero Point Vibrational Energy (zpe) 3919.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3919.4 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 MP4/cc-pV(T+d)Z
ABC
0.13754 0.10826 0.10610

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.135
O2 0.000 0.000 1.554
F3 0.000 1.590 -0.079
F4 0.000 -1.590 -0.079
F5 1.286 0.000 -0.731
F6 -1.286 0.000 -0.731

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41891.60401.60401.55031.5503
O21.41892.27892.27892.62162.6216
F31.60402.27893.17922.14612.1461
F41.60402.27893.17922.14612.1461
F51.55032.62162.14612.14612.5725
F61.55032.62162.14612.14612.5725

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 97.668 O2 S1 F4 97.668
O2 S1 F5 123.935 O2 S1 F6 123.935
F3 S1 F4 164.664 F3 S1 F5 85.728
F3 S1 F6 85.728 F4 S1 F5 85.728
F4 S1 F6 85.728 F5 S1 F6 112.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability