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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-871.026088
Energy at 298.15K-871.029634
HF Energy-869.957884
Nuclear repulsion energy406.395747
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 CCSD(T)/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 1354 1284        
2 A1 777 737        
3 A1 630 597        
4 A1 541 513        
5 A1 170 161        
6 A2 533 505        
7 B1 929 881        
8 B1 535 507        
9 B1 269 255        
10 B2 905 859        
11 B2 604 572        
12 B2 519 492        

Unscaled Zero Point Vibrational Energy (zpe) 3881.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 3681.6 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 CCSD(T)/6-31G**
ABC
0.13160 0.10544 0.10243

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.143
O2 0.000 0.000 1.583
F3 0.000 1.607 -0.094
F4 0.000 -1.607 -0.094
F5 1.322 0.000 -0.737
F6 -1.322 0.000 -0.737

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43941.62481.62481.58851.5885
O21.43942.32252.32252.67032.6703
F31.62482.32253.21492.17852.1785
F41.62482.32253.21492.17852.1785
F51.58852.67032.17852.17852.6438
F61.58852.67032.17852.17852.6438

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 98.386 O2 S1 F4 98.386
O2 S1 F5 123.675 O2 S1 F6 123.675
F3 S1 F4 163.227 F3 S1 F5 85.362
F3 S1 F6 85.362 F4 S1 F5 85.362
F4 S1 F6 85.362 F5 S1 F6 112.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability