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

using model chemistry: BLYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at BLYP/6-31+G**
 hartrees
Energy at 0K-589.134047
Energy at 298.15K-589.134855
HF Energy-589.134047
Nuclear repulsion energy171.327640
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/6-31+G**
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 753 749 67.98      
2 A1 366 364 51.52      
3 E 878 874 193.95      
3 E 878 874 193.95      
4 E 259 257 10.83      
4 E 259 257 10.83      

Unscaled Zero Point Vibrational Energy (zpe) 1696.5 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 1687.6 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/6-31+G**
ABC
0.23237 0.23237 0.12739

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.384
F2 0.000 1.524 -0.199
F3 1.320 -0.762 -0.199
F4 -1.320 -0.762 -0.199

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.63151.63151.6315
F21.63152.63922.6392
F31.63152.63922.6392
F41.63152.63922.6392

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 107.959 F2 Si1 F4 107.959
F3 Si1 F4 107.959
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.705      
2 F -0.235      
3 F -0.235      
4 F -0.235      


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 1.441 1.441
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.760 0.000 0.000
y 0.000 -29.760 0.000
z 0.000 0.000 -25.802
Traceless
 xyz
x -1.979 0.000 0.000
y 0.000 -1.979 0.000
z 0.000 0.000 3.958
Polar
3z2-r27.916
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 4.133 0.000 0.000
y 0.000 4.133 -0.000
z 0.000 -0.000 3.392


<r2> (average value of r2) Å2
<r2> 83.586
(<r2>)1/2 9.143