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

using model chemistry: B3LYP/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-303.514737
Energy at 298.15K-303.515415
HF Energy-303.514737
Nuclear repulsion energy82.112487
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 B3LYP/LANL2DZ
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 720 692 48.91      
2 A1 344 331 69.30      
3 E 834 801 131.31      
3 E 834 801 131.31      
4 E 237 228 16.25      
4 E 237 228 16.25      

Unscaled Zero Point Vibrational Energy (zpe) 1602.9 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1540.7 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 B3LYP/LANL2DZ
ABC
0.22245 0.22245 0.12322

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.413
F2 0.000 1.549 -0.214
F3 1.342 -0.775 -0.214
F4 -1.342 -0.775 -0.214

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.67141.67141.6714
F21.67142.68352.6835
F31.67142.68352.6835
F41.67142.68352.6835

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 106.794 F2 Si1 F4 106.794
F3 Si1 F4 106.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.446      
2 F -0.482      
3 F -0.482      
4 F -0.482      


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 2.434 2.434
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.533 0.000 0.000
y 0.000 -30.533 0.000
z 0.000 0.000 -23.657
Traceless
 xyz
x -3.438 0.000 0.000
y 0.000 -3.438 0.000
z 0.000 0.000 6.876
Polar
3z2-r213.752
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 3.286 0.000 0.000
y 0.000 3.285 0.000
z 0.000 0.000 2.198


<r2> (average value of r2) Å2
<r2> 84.370
(<r2>)1/2 9.185