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All results from a given calculation for SiF3 (Silicon trifluoride radical)

using model chemistry: wB97X-D/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at wB97X-D/STO-3G
 hartrees
Energy at 0K-581.264183
Energy at 298.15K-581.264893
HF Energy-581.264183
Nuclear repulsion energy171.230533
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 wB97X-D/STO-3G
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 823 823 4.37      
2 A1 362 362 15.86      
3 E 912 912 50.91      
3 E 912 912 50.87      
4 E 279 279 6.53      
4 E 279 279 6.52      

Unscaled Zero Point Vibrational Energy (zpe) 1783.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1783.1 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 wB97X-D/STO-3G
ABC
0.23237 0.23237 0.13396

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.472
F2 0.000 1.486 -0.245
F3 1.287 -0.743 -0.245
F4 -1.287 -0.743 -0.245

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.64951.64951.6495
F21.64952.57362.5736
F31.64952.57362.5736
F41.64952.57362.5736

picture of Silicon trifluoride radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 102.543 F2 Si1 F4 102.543
F3 Si1 F4 102.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.695      
2 F -0.232      
3 F -0.232      
4 F -0.232      


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 1.214 1.214
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.293 0.000 0.000
y 0.000 -24.293 0.000
z 0.000 0.000 -21.232
Traceless
 xyz
x -1.531 0.000 0.000
y 0.000 -1.531 0.000
z 0.000 0.000 3.061
Polar
3z2-r26.122
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.982 0.000 0.000
y 0.000 1.982 0.000
z 0.000 0.000 1.486


<r2> (average value of r2) Å2
<r2> 78.877
(<r2>)1/2 8.881