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

using model chemistry: HF/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-120.548120
Energy at 298.15K-120.550697
HF Energy-120.548120
Nuclear repulsion energy157.323096
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 HF/CEP-121G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 796 726 86.56      
2 A1 600 547 0.20      
3 A1 561 512 6.06      
4 A1 387 353 51.18      
5 A1 112 102 0.04      
6 A2 431 393 0.00      
7 B1 861 785 147.57      
8 B1 403 368 45.23      
9 B1 201 183 2.43      
10 B2 862 787 437.37      
11 B2 464 424 34.69      
12 B2 342 312 6.98      

Unscaled Zero Point Vibrational Energy (zpe) 3008.7 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 2745.5 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 HF/CEP-121G
ABC
0.11018 0.09071 0.08941

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.139
O2 0.000 0.000 1.790
F3 0.000 1.707 -0.150
F4 0.000 -1.707 -0.150
F5 1.431 0.000 -0.769
F6 -1.431 0.000 -0.769

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.65141.73111.73111.69481.6948
O21.65142.58432.58432.93192.9319
F31.73112.58433.41362.31182.3118
F41.73112.58433.41362.31182.3118
F51.69482.93192.31182.31182.8628
F61.69482.93192.31182.31182.8628

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 99.616 O2 S1 F4 99.616
O2 S1 F5 122.371 O2 S1 F6 122.371
F3 S1 F4 160.769 F3 S1 F5 84.869
F3 S1 F6 84.869 F4 S1 F5 84.869
F4 S1 F6 84.869 F5 S1 F6 115.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.750      
2 O -0.383      
3 F -0.392      
4 F -0.392      
5 F -0.292      
6 F -0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.531 0.531
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.535 0.000 0.000
y 0.000 -45.392 0.000
z 0.000 0.000 -41.759
Traceless
 xyz
x 4.041 0.000 0.000
y 0.000 -4.745 0.000
z 0.000 0.000 0.704
Polar
3z2-r21.408
x2-y25.857
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.402 0.000 0.000
y 0.000 5.048 0.000
z 0.000 0.000 4.780


<r2> (average value of r2) Å2
<r2> 123.773
(<r2>)1/2 11.125