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

using model chemistry: M06-2X/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at M06-2X/cc-pVDZ
 hartrees
Energy at 0K-589.026192
Energy at 298.15K-589.027115
HF Energy-589.026192
Nuclear repulsion energy171.954789
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 M06-2X/cc-pVDZ
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 838 838 70.45      
2 A1 382 382 65.75      
3 E 969 969 159.48      
3 E 969 969 159.36      
4 E 267 267 13.46      
4 E 266 266 13.34      

Unscaled Zero Point Vibrational Energy (zpe) 1845.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1845.8 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 M06-2X/cc-pVDZ
ABC
0.23412 0.23412 0.12900

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.392
F2 0.000 1.514 -0.204
F3 1.311 -0.757 -0.204
F4 -1.311 -0.757 -0.204

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.62731.62731.6273
F21.62732.62272.6227
F31.62732.62272.6227
F41.62732.62272.6227

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 107.385 F2 Si1 F4 107.385
F3 Si1 F4 107.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.918      
2 F -0.306      
3 F -0.306      
4 F -0.306      


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 1.687 1.687
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.972 0.000 0.000
y 0.000 -28.972 0.000
z 0.000 0.000 -24.588
Traceless
 xyz
x -2.192 0.000 0.000
y 0.000 -2.192 0.000
z 0.000 0.000 4.384
Polar
3z2-r28.768
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 3.054 0.000 0.000
y 0.000 3.091 -0.009
z 0.000 -0.009 2.173


<r2> (average value of r2) Å2
<r2> 82.362
(<r2>)1/2 9.075