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

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-871.267045
Energy at 298.15K-871.270614
HF Energy-870.082821
Nuclear repulsion energy409.812615
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/6-311G**
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 1386 1322 243.32      
2 A1 769 734 61.17      
3 A1 589 562 6.13      
4 A1 552 527 35.93      
5 A1 179 171 0.01      
6 A2 542 517 0.00      
7 B1 904 862 260.47      
8 B1 543 518 30.92      
9 B1 261 249 0.19      
10 B2 836 798 493.75      
11 B2 623 594 35.37      
12 B2 538 514 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 3860.3 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3683.1 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 QCISD/6-311G**
ABC
0.13507 0.10648 0.10390

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.141
O2 0.000 0.000 1.561
F3 0.000 1.605 -0.083
F4 0.000 -1.605 -0.083
F5 1.302 0.000 -0.737
F6 -1.302 0.000 -0.737

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41931.62051.62051.56991.5699
O21.41932.29692.29692.64022.6402
F31.62052.29693.20992.16742.1674
F41.62052.29693.20992.16742.1674
F51.56992.64022.16742.16742.6032
F61.56992.64022.16742.16742.6032

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 97.939 O2 S1 F4 97.939
O2 S1 F5 123.995 O2 S1 F6 123.995
F3 S1 F4 164.121 F3 S1 F5 85.571
F3 S1 F6 85.571 F4 S1 F5 85.571
F4 S1 F6 85.571 F5 S1 F6 112.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability