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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-870.987402
Energy at 298.15K-870.991065
HF Energy-869.961440
Nuclear repulsion energy409.000923
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/6-31G**
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 1405 1317 243.28      
2 A1 810 759 51.03      
3 A1 646 606 2.24      
4 A1 558 523 34.73      
5 A1 180 169 0.02      
6 A2 546 512 0.00      
7 B1 956 897 246.14      
8 B1 553 518 28.72      
9 B1 276 259 0.35      
10 B2 929 871 449.69      
11 B2 624 585 39.30      
12 B2 537 504 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 4009.5 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 3759.3 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/6-31G**
ABC
0.13354 0.10655 0.10380

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.142
O2 0.000 0.000 1.571
F3 0.000 1.599 -0.088
F4 0.000 -1.599 -0.088
F5 1.310 0.000 -0.737
F6 -1.310 0.000 -0.737

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42951.61581.61581.57731.5773
O21.42952.30462.30462.65382.6538
F31.61582.30463.19862.16672.1667
F41.61582.30463.19862.16672.1667
F51.57732.65382.16672.16672.6201
F61.57732.65382.16672.16672.6201

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 98.179 O2 S1 F4 98.179
O2 S1 F5 123.843 O2 S1 F6 123.843
F3 S1 F4 163.642 F3 S1 F5 85.456
F3 S1 F6 85.456 F4 S1 F5 85.456
F4 S1 F6 85.456 F5 S1 F6 112.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability