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

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-870.240204
Energy at 298.15K-870.244260
HF Energy-870.240204
Nuclear repulsion energy423.140398
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/aug-cc-pVTZ
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 1491 1358 315.85      
2 A1 922 839 50.97      
3 A1 673 612 4.26      
4 A1 628 572 39.39      
5 A1 210 191 0.01      
6 A2 618 562 0.00      
7 B1 1060 965 290.71      
8 B1 626 570 38.18      
9 B1 301 274 0.59      
10 B2 933 849 540.12      
11 B2 706 643 68.35      
12 B2 613 558 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4390.6 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 3997.2 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/aug-cc-pVTZ
ABC
0.14421 0.11322 0.11095

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.126
O2 0.000 0.000 1.519
F3 0.000 1.556 -0.074
F4 0.000 -1.556 -0.074
F5 1.256 0.000 -0.713
F6 -1.256 0.000 -0.713

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.39351.56861.56861.51051.5105
O21.39352.22712.22712.56132.5613
F31.56862.22713.11162.09922.0992
F41.56862.22713.11162.09922.0992
F51.51052.56132.09922.09922.5127
F61.51052.56132.09922.09922.5127

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 97.326 O2 S1 F4 97.326
O2 S1 F5 123.720 O2 S1 F6 123.720
F3 S1 F4 165.347 F3 S1 F5 85.940
F3 S1 F6 85.940 F4 S1 F5 85.940
F4 S1 F6 85.940 F5 S1 F6 112.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.357      
2 O -0.623      
3 F -0.499      
4 F -0.499      
5 F -0.368      
6 F -0.368      


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 -1.586 1.586
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.645 0.000 0.000
y 0.000 -39.966 0.000
z 0.000 0.000 -39.581
Traceless
 xyz
x 4.129 0.000 0.000
y 0.000 -2.353 0.000
z 0.000 0.000 -1.775
Polar
3z2-r2-3.551
x2-y24.321
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.567 0.000 0.000
y 0.000 3.845 0.000
z 0.000 0.000 3.874


<r2> (average value of r2) Å2
<r2> 123.925
(<r2>)1/2 11.132