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

using model chemistry: BLYP/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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-589.117230
Energy at 298.15K-589.118013
HF Energy-589.117230
Nuclear repulsion energy169.056942
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/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 756 757 46.39      
2 A1 352 353 43.75      
3 E 889 890 123.65      
3 E 889 890 123.67      
4 E 250 250 9.09      
4 E 250 250 9.09      

Unscaled Zero Point Vibrational Energy (zpe) 1692.2 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 1694.9 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/cc-pVDZ
ABC
0.22627 0.22627 0.12425

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/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 1.543 -0.203
F3 1.336 -0.771 -0.203
F4 -1.336 -0.771 -0.203

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.65401.65401.6540
F21.65402.67242.6724
F31.65402.67242.6724
F41.65402.67242.6724

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 107.774 F2 Si1 F4 107.774
F3 Si1 F4 107.774
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.762      
2 F -0.254      
3 F -0.254      
4 F -0.254      


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 1.294 1.294
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.668 0.000 0.000
y 0.000 -28.668 0.000
z 0.000 0.000 -24.906
Traceless
 xyz
x -1.881 0.000 0.000
y 0.000 -1.881 0.000
z 0.000 0.000 3.762
Polar
3z2-r27.525
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 3.444 0.000 0.000
y 0.000 3.444 0.001
z 0.000 0.001 2.638


<r2> (average value of r2) Å2
<r2> 84.670
(<r2>)1/2 9.202