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

using model chemistry: QCISD(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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-871.028138
Energy at 298.15K-871.031658
HF Energy-869.957511
Nuclear repulsion energy406.152275
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 QCISD(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 1349 1294        
2 A1 773 742        
3 A1 628 603        
4 A1 540 518        
5 A1 169 162        
6 A2 531 510        
7 B1 927 889        
8 B1 533 512        
9 B1 268 257        
10 B2 903 867        
11 B2 602 577        
12 B2 517 496        

Unscaled Zero Point Vibrational Energy (zpe) 3870.1 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3712.6 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 QCISD(T)/6-31G*
ABC
0.13142 0.10536 0.10229

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 1.584
F3 0.000 1.608 -0.094
F4 0.000 -1.608 -0.094
F5 1.323 0.000 -0.737
F6 -1.323 0.000 -0.737

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.44031.62571.62571.58951.5895
O21.44032.32432.32432.67162.6716
F31.62572.32433.21642.17962.1796
F41.62572.32433.21642.17962.1796
F51.58952.67162.17962.17962.6467
F61.58952.67162.17962.17962.6467

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 98.414 O2 S1 F4 98.414
O2 S1 F5 123.640 O2 S1 F6 123.640
F3 S1 F4 163.172 F3 S1 F5 85.350
F3 S1 F6 85.350 F4 S1 F5 85.350
F4 S1 F6 85.350 F5 S1 F6 112.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability