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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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/3-21G*
 hartrees
Energy at 0K-867.690557
Energy at 298.15K 
HF Energy-867.432534
Nuclear repulsion energy408.177943
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/3-21G*
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 1386 1386 206.40      
2 A1 799 799 38.10      
3 A1 666 666 1.95      
4 A1 545 545 41.52      
5 A1 150 150 0.05      
6 A2 539 539 0.00      
7 B1 979 979 223.91      
8 B1 537 537 33.77      
9 B1 272 272 0.41      
10 B2 966 966 387.20      
11 B2 609 609 46.79      
12 B2 523 523 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 3985.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3985.2 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 B2PLYP=FULLultrafine/3-21G*
ABC
0.13162 0.10771 0.10284

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.141
O2 0.000 0.000 1.579
F3 0.000 1.591 -0.114
F4 0.000 -1.591 -0.114
F5 1.335 0.000 -0.713
F6 -1.335 0.000 -0.713

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43751.61131.61131.58551.5855
O21.43752.32322.32322.65292.6529
F31.61132.32323.18202.16182.1618
F41.61132.32323.18202.16182.1618
F51.58552.65292.16182.16182.6705
F61.58552.65292.16182.16182.6705

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 99.120 O2 S1 F4 99.120
O2 S1 F5 122.629 O2 S1 F6 122.629
F3 S1 F4 161.760 F3 S1 F5 85.097
F3 S1 F6 85.097 F4 S1 F5 85.097
F4 S1 F6 85.097 F5 S1 F6 114.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability