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

using model chemistry: M06-2X/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-872.471954
Energy at 298.15K-872.475534
HF Energy-872.471954
Nuclear repulsion energy409.650609
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/6-31+G**
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 1372 1306 253.30      
2 A1 804 766 56.43      
3 A1 615 586 2.78      
4 A1 548 522 33.21      
5 A1 177 169 0.00      
6 A2 537 512 0.00      
7 B1 935 891 269.38      
8 B1 543 517 27.60      
9 B1 262 249 0.23      
10 B2 874 833 521.51      
11 B2 615 586 41.92      
12 B2 530 505 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 3907.0 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 3720.2 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 M06-2X/6-31+G**
ABC
0.13451 0.10640 0.10422

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.141
O2 0.000 0.000 1.568
F3 0.000 1.601 -0.082
F4 0.000 -1.601 -0.082
F5 1.301 0.000 -0.740
F6 -1.301 0.000 -0.740

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.42741.61661.61661.57121.5712
O21.42742.29892.29892.64962.6496
F31.61662.29893.20262.16582.1658
F41.61662.29893.20262.16582.1658
F51.57122.64962.16582.16582.6022
F61.57122.64962.16582.16582.6022

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 97.894 O2 S1 F4 97.894
O2 S1 F5 124.094 O2 S1 F6 124.094
F3 S1 F4 164.212 F3 S1 F5 85.585
F3 S1 F6 85.585 F4 S1 F5 85.585
F4 S1 F6 85.585 F5 S1 F6 111.811
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 2.111      
2 O -0.514      
3 F -0.440      
4 F -0.440      
5 F -0.359      
6 F -0.359      


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 -1.040 1.040
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.525 0.000 0.000
y 0.000 -40.833 0.000
z 0.000 0.000 -39.653
Traceless
 xyz
x 3.718 0.000 0.000
y 0.000 -2.744 0.000
z 0.000 0.000 -0.974
Polar
3z2-r2-1.947
x2-y24.308
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.807 0.000 0.000
y 0.000 4.099 0.000
z 0.000 0.000 4.295


<r2> (average value of r2) Å2
<r2> 130.953
(<r2>)1/2 11.443