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

using model chemistry: HF/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-870.242453
Energy at 298.15K-870.246488
HF Energy-870.242453
Nuclear repulsion energy423.121720
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/daug-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 1348 315.76      
2 A1 922 834 50.78      
3 A1 672 608 4.05      
4 A1 628 568 39.44      
5 A1 210 190 0.01      
6 A2 618 559 0.00      
7 B1 1061 960 290.49      
8 B1 626 566 38.25      
9 B1 301 273 0.59      
10 B2 932 843 540.09      
11 B2 706 639 68.04      
12 B2 613 554 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4389.6 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 3970.9 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/daug-cc-pVTZ
ABC
0.14422 0.11322 0.11091

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-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 -0.075
F4 0.000 -1.556 -0.075
F5 1.257 0.000 -0.712
F6 -1.257 0.000 -0.712

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.39351.56891.56891.51041.5104
O21.39352.22762.22762.56102.5610
F31.56892.22763.11202.09922.0992
F41.56892.22763.11202.09922.0992
F51.51042.56102.09922.09922.5131
F61.51042.56102.09922.09922.5131

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 97.345 O2 S1 F4 97.345
O2 S1 F5 123.701 O2 S1 F6 123.701
F3 S1 F4 165.310 F3 S1 F5 85.932
F3 S1 F6 85.932 F4 S1 F5 85.932
F4 S1 F6 85.932 F5 S1 F6 112.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 4.314      
2 O -1.138      
3 F -0.891      
4 F -0.891      
5 F -0.698      
6 F -0.698      


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 -1.587 1.587
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.634 0.000 0.000
y 0.000 -39.953 0.000
z 0.000 0.000 -39.553
Traceless
 xyz
x 4.119 0.000 0.000
y 0.000 -2.360 0.000
z 0.000 0.000 -1.760
Polar
3z2-r2-3.519
x2-y24.319
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.592 0.000 0.000
y 0.000 3.867 0.000
z 0.000 0.000 3.893


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