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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-866.275148
Energy at 298.15K-866.279027
HF Energy-865.642367
Nuclear repulsion energy413.649805
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 CID/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 1474 1371 278.20      
2 A1 882 821 40.24      
3 A1 717 668 2.71      
4 A1 590 549 55.06      
5 A1 178 166 0.17      
6 A2 580 539 0.00      
7 B1 1060 986 258.77      
8 B1 581 541 49.10      
9 B1 289 269 0.88      
10 B2 1037 965 456.09      
11 B2 662 616 68.55      
12 B2 573 533 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 4311.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4012.1 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 CID/3-21G*
ABC
0.13598 0.10966 0.10597

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.138
O2 0.000 0.000 1.556
F3 0.000 1.576 -0.096
F4 0.000 -1.576 -0.096
F5 1.305 0.000 -0.719
F6 -1.305 0.000 -0.719

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41821.59361.59361.56081.5608
O21.41822.28372.28372.62262.6226
F31.59362.28373.15272.13882.1388
F41.59362.28373.15272.13882.1388
F51.56082.62262.13882.13882.6091
F61.56082.62262.13882.13882.6091

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 98.450 O2 S1 F4 98.450
O2 S1 F5 123.298 O2 S1 F6 123.298
F3 S1 F4 163.101 F3 S1 F5 85.373
F3 S1 F6 85.373 F4 S1 F5 85.373
F4 S1 F6 85.373 F5 S1 F6 113.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability