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

using model chemistry: BLYP/TZVP

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/TZVP
 hartrees
Energy at 0K-589.260347
Energy at 298.15K-589.261139
HF Energy-589.260347
Nuclear repulsion energy171.123290
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/TZVP
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 748 746 65.68      
2 A1 363 362 50.20      
3 E 864 861 184.14      
3 E 864 861 184.14      
4 E 254 254 10.30      
4 E 254 254 10.30      

Unscaled Zero Point Vibrational Energy (zpe) 1673.1 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 1668.9 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/TZVP
ABC
0.23184 0.23184 0.12740

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.389
F2 0.000 1.524 -0.202
F3 1.320 -0.762 -0.202
F4 -1.320 -0.762 -0.202

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.63421.63421.6342
F21.63422.63912.6391
F31.63422.63912.6391
F41.63422.63912.6391

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 107.696 F2 Si1 F4 107.696
F3 Si1 F4 107.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.814      
2 F -0.271      
3 F -0.271      
4 F -0.271      


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 1.476 1.476
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.644 0.000 0.000
y 0.000 -29.644 0.000
z 0.000 0.000 -25.392
Traceless
 xyz
x -2.126 0.000 0.000
y 0.000 -2.126 0.000
z 0.000 0.000 4.252
Polar
3z2-r28.503
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 3.761 0.000 0.000
y 0.000 3.761 0.000
z 0.000 0.000 2.880


<r2> (average value of r2) Å2
<r2> 83.534
(<r2>)1/2 9.140