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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-870.277192
Energy at 298.15K-870.281289
HF Energy-870.277192
Nuclear repulsion energy425.483454
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/Def2TZVPP
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 1517 1375 340.95      
2 A1 937 849 53.94      
3 A1 677 614 4.68      
4 A1 640 580 41.10      
5 A1 214 194 0.01      
6 A2 629 570 0.00      
7 B1 1075 974 316.08      
8 B1 638 579 39.85      
9 B1 307 278 0.49      
10 B2 942 853 574.99      
11 B2 720 653 70.61      
12 B2 626 567 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 4460.8 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 4043.2 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/Def2TZVPP
ABC
0.14595 0.11454 0.11199

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.135
O2 0.000 0.000 1.525
F3 0.000 1.546 -0.096
F4 0.000 -1.546 -0.096
F5 1.258 0.000 -0.702
F6 -1.258 0.000 -0.702

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.39001.56331.56331.51091.5109
O21.39002.24052.24052.55802.5580
F31.56332.24053.09222.08312.0831
F41.56332.24053.09222.08312.0831
F51.51092.55802.08312.08312.5152
F61.51092.55802.08312.08312.5152

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 98.516 O2 S1 F4 98.516
O2 S1 F5 123.660 O2 S1 F6 123.660
F3 S1 F4 162.968 F3 S1 F5 85.292
F3 S1 F6 85.292 F4 S1 F5 85.292
F4 S1 F6 85.292 F5 S1 F6 112.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.496      
2 O -0.483      
3 F -0.301      
4 F -0.301      
5 F -0.206      
6 F -0.206      


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 -1.605 1.605
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.458 0.000 0.000
y 0.000 -39.790 0.000
z 0.000 0.000 -39.368
Traceless
 xyz
x 4.121 0.000 0.000
y 0.000 -2.377 0.000
z 0.000 0.000 -1.744
Polar
3z2-r2-3.489
x2-y24.332
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.058 0.000 0.000
y 0.000 3.313 0.000
z 0.000 0.000 3.411


<r2> (average value of r2) Å2
<r2> 122.721
(<r2>)1/2 11.078