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

using model chemistry: HF/6-31G**

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/6-31G**
 hartrees
Energy at 0K-869.966993
Energy at 298.15K-869.970964
HF Energy-869.966993
Nuclear repulsion energy418.244740
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/6-31G**
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 1478 1334 318.00      
2 A1 895 807 49.55      
3 A1 695 627 2.50      
4 A1 609 549 43.05      
5 A1 201 182 0.04      
6 A2 596 538 0.00      
7 B1 1052 950 294.81      
8 B1 608 549 41.89      
9 B1 302 273 0.88      
10 B2 989 893 541.37      
11 B2 683 616 56.49      
12 B2 590 533 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 4348.6 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 3925.0 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/6-31G**
ABC
0.14010 0.11119 0.10842

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

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 1.536
F3 0.000 1.568 -0.081
F4 0.000 -1.568 -0.081
F5 1.278 0.000 -0.720
F6 -1.278 0.000 -0.720

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.40351.58231.58231.53651.5365
O21.40352.25272.25272.59302.5930
F31.58232.25273.13542.12112.1211
F41.58232.25273.13542.12112.1211
F51.53652.59302.12112.12112.5567
F61.53652.59302.12112.12112.5567

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 97.782 O2 S1 F4 97.782
O2 S1 F5 123.698 O2 S1 F6 123.698
F3 S1 F4 164.437 F3 S1 F5 85.692
F3 S1 F6 85.692 F4 S1 F5 85.692
F4 S1 F6 85.692 F5 S1 F6 112.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.950      
2 O -0.522      
3 F -0.398      
4 F -0.398      
5 F -0.316      
6 F -0.316      


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 -1.484 1.484
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.712 0.000 0.000
y 0.000 -39.832 0.000
z 0.000 0.000 -39.595
Traceless
 xyz
x 4.001 0.000 0.000
y 0.000 -2.178 0.000
z 0.000 0.000 -1.824
Polar
3z2-r2-3.647
x2-y24.120
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.864 0.000 0.000
y 0.000 3.028 0.000
z 0.000 0.000 3.189


<r2> (average value of r2) Å2
<r2> 126.233
(<r2>)1/2 11.235