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

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-861.162918
Energy at 298.15K-861.165063
HF Energy-861.162918
Nuclear repulsion energy377.640942
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 M06-2X/STO-3G
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 985 985 56.62      
2 A1 693 693 5.62      
3 A1 643 643 0.00      
4 A1 359 359 23.40      
5 A1 70 70 0.00      
6 A2 397 397 0.00      
7 B1 925 925 104.32      
8 B1 403 403 24.50      
9 B1 263 263 4.00      
10 B2 925 925 104.05      
11 B2 403 403 24.49      
12 B2 262 262 3.99      

Unscaled Zero Point Vibrational Energy (zpe) 3164.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3164.1 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 M06-2X/STO-3G
ABC
0.10400 0.10394 0.08413

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.116
O2 0.000 0.000 1.719
F3 0.000 1.623 -0.435
F4 0.000 -1.623 -0.435
F5 1.624 0.000 -0.433
F6 -1.624 0.000 -0.433

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.60271.71431.71431.71441.7144
O21.60272.69682.69682.69572.6957
F31.71432.69683.24692.29642.2964
F41.71432.69683.24692.29642.2964
F51.71442.69572.29642.29643.2484
F61.71442.69572.29642.29643.2484

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 108.737 O2 S1 F4 108.737
O2 S1 F5 108.666 O2 S1 F6 108.666
F3 S1 F4 142.525 F3 S1 F5 84.099
F3 S1 F6 84.099 F4 S1 F5 84.099
F4 S1 F6 84.099 F5 S1 F6 142.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.050      
2 O -0.363      
3 F -0.172      
4 F -0.172      
5 F -0.172      
6 F -0.172      


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 -1.312 1.312
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.876 0.000 0.000
y 0.000 -33.867 0.000
z 0.000 0.000 -35.469
Traceless
 xyz
x 0.792 0.000 0.000
y 0.000 0.805 0.000
z 0.000 0.000 -1.597
Polar
3z2-r2-3.194
x2-y2-0.009
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.832 0.000 0.000
y 0.000 2.830 0.000
z 0.000 0.000 2.421


<r2> (average value of r2) Å2
<r2> 147.032
(<r2>)1/2 12.126