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

using model chemistry: BLYP/3-21G

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/3-21G
 hartrees
Energy at 0K-585.914058
Energy at 298.15K-585.914893
HF Energy-585.914058
Nuclear repulsion energy169.173969
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/3-21G
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 768 764 16.69      
2 A1 351 349 37.93      
3 E 912 907 59.38      
3 E 912 907 59.38      
4 E 266 264 8.18      
4 E 266 264 8.19      

Unscaled Zero Point Vibrational Energy (zpe) 1737.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 1727.6 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/3-21G
ABC
0.22671 0.22671 0.12659

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.424
F2 0.000 1.529 -0.220
F3 1.324 -0.764 -0.220
F4 -1.324 -0.764 -0.220

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.65861.65861.6586
F21.65862.64752.6475
F31.65862.64752.6475
F41.65862.64752.6475

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 105.904 F2 Si1 F4 105.904
F3 Si1 F4 105.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.981      
2 F -0.327      
3 F -0.327      
4 F -0.327      


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 1.419 1.419
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.087 0.000 0.000
y 0.000 -29.087 0.000
z 0.000 0.000 -24.730
Traceless
 xyz
x -2.178 0.000 0.000
y 0.000 -2.178 0.000
z 0.000 0.000 4.357
Polar
3z2-r28.714
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 3.221 0.000 0.000
y 0.000 3.221 -0.000
z 0.000 -0.000 2.489


<r2> (average value of r2) Å2
<r2> 84.164
(<r2>)1/2 9.174