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

using model chemistry: BLYP/3-21G

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/3-21G
 hartrees
Energy at 0K-867.934647
Energy at 298.15K-867.937095
HF Energy-867.934647
Nuclear repulsion energy377.518775
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/3-21G
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 1101 1095 82.87      
2 A1 619 616 25.27      
3 A1 537 534 0.23      
4 A1 382 380 22.05      
5 A1 102 101 0.00      
6 A2 366 364 0.00      
7 B1 791 787 135.14      
8 B1 383 380 17.67      
9 B1 215 214 0.06      
10 B2 780 776 205.16      
11 B2 419 417 20.49      
12 B2 351 349 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 3022.4 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 3005.8 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/3-21G
ABC
0.11148 0.09315 0.08789

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.159
O2 0.000 0.000 1.724
F3 0.000 1.707 -0.166
F4 0.000 -1.707 -0.166
F5 1.460 0.000 -0.741
F6 -1.460 0.000 -0.741

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.56501.73801.73801.71501.7150
O21.56502.54682.54682.86452.8645
F31.73802.54683.41492.31902.3190
F41.73802.54683.41492.31902.3190
F51.71502.86452.31902.31902.9205
F61.71502.86452.31902.31902.9205

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 100.768 O2 S1 F4 100.768
O2 S1 F5 121.629 O2 S1 F6 121.629
F3 S1 F4 158.464 F3 S1 F5 84.377
F3 S1 F6 84.377 F4 S1 F5 84.377
F4 S1 F6 84.377 F5 S1 F6 116.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.508      
2 O -0.462      
3 F -0.279      
4 F -0.279      
5 F -0.244      
6 F -0.244      


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 -0.496 0.496
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.016 0.000 0.000
y 0.000 -39.745 0.000
z 0.000 0.000 -39.229
Traceless
 xyz
x 2.472 0.000 0.000
y 0.000 -1.623 0.000
z 0.000 0.000 -0.849
Polar
3z2-r2-1.697
x2-y22.730
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.493 0.000 0.000
y 0.000 4.066 0.000
z 0.000 0.000 3.964


<r2> (average value of r2) Å2
<r2> 149.548
(<r2>)1/2 12.229