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

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-586.900016
Energy at 298.15K-586.900925
HF Energy-586.900016
Nuclear repulsion energy175.519121
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 LSDA/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 831 815 49.45      
2 A1 381 374 46.38      
3 E 984 965 130.24      
3 E 984 965 130.23      
4 E 267 262 8.03      
4 E 267 262 8.03      

Unscaled Zero Point Vibrational Energy (zpe) 1856.4 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 1821.6 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 LSDA/6-31G*
ABC
0.24390 0.24390 0.13394

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.378
F2 0.000 1.486 -0.196
F3 1.287 -0.743 -0.196
F4 -1.287 -0.743 -0.196

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59311.59311.5931
F21.59312.57382.5738
F31.59312.57382.5738
F41.59312.57382.5738

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 107.762 F2 Si1 F4 107.762
F3 Si1 F4 107.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.843      
2 F -0.281      
3 F -0.281      
4 F -0.281      


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 1.039 1.039
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.898 0.000 0.000
y 0.000 -27.898 0.000
z 0.000 0.000 -24.743
Traceless
 xyz
x -1.578 0.000 0.000
y 0.000 -1.578 0.000
z 0.000 0.000 3.156
Polar
3z2-r26.311
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 3.404 0.000 0.000
y 0.000 3.404 -0.001
z 0.000 -0.001 2.614


<r2> (average value of r2) Å2
<r2> 79.430
(<r2>)1/2 8.912