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

using model chemistry: BLYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-872.774566
Energy at 298.15K-872.777493
HF Energy-872.774566
Nuclear repulsion energy395.204140
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 BLYP/6-311G*
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 1261 1258 182.92      
2 A1 636 635 57.63      
3 A1 502 500 3.49      
4 A1 471 469 18.51      
5 A1 119 119 0.01      
6 A2 471 470 0.00      
7 B1 758 756 235.13      
8 B1 470 469 12.08      
9 B1 241 240 0.01      
10 B2 721 720 400.47      
11 B2 533 532 9.60      
12 B2 456 455 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 3319.4 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 3311.1 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 BLYP/6-311G*
ABC
0.12453 0.10130 0.09494

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.152
O2 0.000 0.000 1.600
F3 0.000 1.657 -0.122
F4 0.000 -1.657 -0.122
F5 1.388 0.000 -0.723
F6 -1.388 0.000 -0.723

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.44831.67931.67931.64121.6412
O21.44832.38992.38992.70672.7067
F31.67932.38993.31362.24372.2437
F41.67932.38993.31362.24372.2437
F51.64122.70672.24372.24372.7770
F61.64122.70672.24372.24372.7770

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 99.395 O2 S1 F4 99.395
O2 S1 F5 122.221 O2 S1 F6 122.221
F3 S1 F4 161.210 F3 S1 F5 85.007
F3 S1 F6 85.007 F4 S1 F5 85.007
F4 S1 F6 85.007 F5 S1 F6 115.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.332      
2 O -0.334      
3 F -0.281      
4 F -0.281      
5 F -0.218      
6 F -0.218      


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 -0.517 0.517
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.468 0.000 0.000
y 0.000 -41.112 0.000
z 0.000 0.000 -39.522
Traceless
 xyz
x 2.849 0.000 0.000
y 0.000 -2.617 0.000
z 0.000 0.000 -0.232
Polar
3z2-r2-0.465
x2-y23.644
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.622 0.000 0.000
y 0.000 4.017 0.000
z 0.000 0.000 3.978


<r2> (average value of r2) Å2
<r2> 139.238
(<r2>)1/2 11.800