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

using model chemistry: PBE1PBE/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/cc-pV(T+d)Z
 hartrees
Energy at 0K-872.338680
Energy at 298.15K-872.342349
HF Energy-872.338680
Nuclear repulsion energy415.222510
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 PBE1PBE/cc-pV(T+d)Z
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 1418 1418 240.28      
2 A1 808 808 55.01      
3 A1 602 602 4.42      
4 A1 568 568 25.91      
5 A1 175 175 0.00      
6 A2 562 562 0.00      
7 B1 936 936 264.69      
8 B1 564 564 21.20      
9 B1 266 266 0.10      
10 B2 849 849 486.07      
11 B2 641 641 34.43      
12 B2 555 555 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 3971.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3971.5 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 PBE1PBE/cc-pV(T+d)Z
ABC
0.13855 0.10956 0.10648

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.133
O2 0.000 0.000 1.542
F3 0.000 1.583 -0.083
F4 0.000 -1.583 -0.083
F5 1.288 0.000 -0.721
F6 -1.288 0.000 -0.721

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.40871.59791.59791.54601.5460
O21.40872.26862.26862.60432.6043
F31.59792.26863.16662.13882.1388
F41.59792.26863.16662.13882.1388
F51.54602.60432.13882.13882.5766
F61.54602.60432.13882.13882.5766

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 97.767 O2 S1 F4 97.767
O2 S1 F5 123.561 O2 S1 F6 123.561
F3 S1 F4 164.466 F3 S1 F5 85.715
F3 S1 F6 85.715 F4 S1 F5 85.715
F4 S1 F6 85.715 F5 S1 F6 112.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.025      
2 O -0.338      
3 F -0.218      
4 F -0.218      
5 F -0.125      
6 F -0.125      


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 -1.233 1.233
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.571 0.000 0.000
y 0.000 -39.340 0.000
z 0.000 0.000 -38.734
Traceless
 xyz
x 3.466 0.000 0.000
y 0.000 -2.187 0.000
z 0.000 0.000 -1.279
Polar
3z2-r2-2.557
x2-y23.768
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.439 0.000 0.000
y 0.000 3.762 0.000
z 0.000 0.000 3.829


<r2> (average value of r2) Å2
<r2> 127.452
(<r2>)1/2 11.289