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

using model chemistry: B2PLYP=FULLultrafine/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/TZVP
 hartrees
Energy at 0K-872.425844
Energy at 298.15K 
HF Energy-871.995280
Nuclear repulsion energy404.366683
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 B2PLYP=FULLultrafine/TZVP
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 1321 1321 233.22      
2 A1 726 726 67.41      
3 A1 559 559 5.46      
4 A1 525 525 27.27      
5 A1 165 165 0.02      
6 A2 515 515 0.00      
7 B1 847 847 266.64      
8 B1 512 512 22.66      
9 B1 235 235 0.29      
10 B2 803 803 510.89      
11 B2 592 592 22.96      
12 B2 518 518 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 3659.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3659.0 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 B2PLYP=FULLultrafine/TZVP
ABC
0.13138 0.10326 0.10172

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

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 1.586
F3 0.000 1.625 -0.075
F4 0.000 -1.625 -0.075
F5 1.312 0.000 -0.758
F6 -1.312 0.000 -0.758

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.44171.63981.63981.59211.5921
O21.44172.32392.32392.68612.6861
F31.63982.32393.25002.19712.1971
F41.63982.32393.25002.19712.1971
F51.59212.68612.19712.19712.6237
F61.59212.68612.19712.19712.6237

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 97.698 O2 S1 F4 97.698
O2 S1 F5 124.518 O2 S1 F6 124.518
F3 S1 F4 164.604 F3 S1 F5 85.647
F3 S1 F6 85.647 F4 S1 F5 85.647
F4 S1 F6 85.647 F5 S1 F6 110.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability