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

using model chemistry: QCISD(T)/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 QCISD(T)/TZVP
 hartrees
Energy at 0K-871.382530
Energy at 298.15K-871.385970
HF Energy-870.149885
Nuclear repulsion energy405.845732
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)/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 1323 1274        
2 A1 743 715        
3 A1 578 556        
4 A1 538 518        
5 A1 177 170        
6 A2 524 505        
7 B1 867 835        
8 B1 519 500        
9 B1 232 223        
10 B2 830 799        
11 B2 604 582        
12 B2 532 512        

Unscaled Zero Point Vibrational Energy (zpe) 3732.3 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 3595.0 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 QCISD(T)/TZVP
ABC
0.13242 0.10343 0.10309

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

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 1.586
F3 0.000 1.619 -0.065
F4 0.000 -1.619 -0.065
F5 1.297 0.000 -0.767
F6 -1.297 0.000 -0.767

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.44311.63241.63241.58441.5844
O21.44312.31262.31262.68692.6869
F31.63242.31263.23822.19012.1901
F41.63242.31263.23822.19012.1901
F51.58442.68692.19012.19012.5941
F61.58442.68692.19012.19012.5941

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 97.325 O2 S1 F4 97.325
O2 S1 F5 125.055 O2 S1 F6 125.055
F3 S1 F4 165.349 F3 S1 F5 85.800
F3 S1 F6 85.800 F4 S1 F5 85.800
F4 S1 F6 85.800 F5 S1 F6 109.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability