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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-871.250946
Energy at 298.15K-871.254583
HF Energy-870.084496
Nuclear repulsion energy411.323032
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 CCD/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 1424 1360 265.83      
2 A1 786 751 64.46      
3 A1 599 573 7.17      
4 A1 561 536 37.37      
5 A1 185 177 0.02      
6 A2 549 525 0.00      
7 B1 916 875 269.72      
8 B1 553 528 32.43      
9 B1 265 253 0.21      
10 B2 852 814 506.11      
11 B2 634 606 38.01      
12 B2 548 524 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 3937.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3760.4 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 CCD/6-311G**
ABC
0.13613 0.10715 0.10474

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.554
F3 0.000 1.600 -0.080
F4 0.000 -1.600 -0.080
F5 1.295 0.000 -0.736
F6 -1.295 0.000 -0.736

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.41351.61471.61471.56421.5642
O21.41352.28672.28672.63152.6315
F31.61472.28673.19922.16042.1604
F41.61472.28673.19922.16042.1604
F51.56422.63152.16042.16042.5902
F61.56422.63152.16042.16042.5902

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 97.852 O2 S1 F4 97.852
O2 S1 F5 124.111 O2 S1 F6 124.111
F3 S1 F4 164.297 F3 S1 F5 85.606
F3 S1 F6 85.606 F4 S1 F5 85.606
F4 S1 F6 85.606 F5 S1 F6 111.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability