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

using model chemistry: CCSD(T)=FULL/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)=FULL/6-31G*
 hartrees
Energy at 0K-871.051978
Energy at 298.15K-871.055527
HF Energy-869.958966
Nuclear repulsion energy407.152569
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)=FULL/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 1362 1322        
2 A1 782 759        
3 A1 634 615        
4 A1 544 528        
5 A1 170 165        
6 A2 536 520        
7 B1 937 910        
8 B1 537 521        
9 B1 268 261        
10 B2 909 882        
11 B2 607 589        
12 B2 523 507        

Unscaled Zero Point Vibrational Energy (zpe) 3904.1 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 3789.7 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)=FULL/6-31G*
ABC
0.13212 0.10578 0.10285

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/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 1.581
F3 0.000 1.605 -0.093
F4 0.000 -1.605 -0.093
F5 1.319 0.000 -0.737
F6 -1.319 0.000 -0.737

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.43801.62171.62171.58481.5848
O21.43802.31822.31822.66612.6661
F31.62172.31823.20922.17452.1745
F41.62172.31823.20922.17452.1745
F51.58482.66612.17452.17452.6372
F61.58482.66612.17452.17452.6372

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 98.332 O2 S1 F4 98.332
O2 S1 F5 123.692 O2 S1 F6 123.692
F3 S1 F4 163.335 F3 S1 F5 85.389
F3 S1 F6 85.389 F4 S1 F5 85.389
F4 S1 F6 85.389 F5 S1 F6 112.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability