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

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at G4
 hartrees
Energy at 0K-588.989918
Energy at 298.15K-588.984775
HF Energy-589.170824
Nuclear repulsion energy176.327246
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/6-31G(2df,p)
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 827 798 57.92      
2 A1 401 387 50.78      
3 E 969 935 143.38      
3 E 969 935 143.37      
4 E 285 275 8.83      
4 E 285 275 8.82      

Unscaled Zero Point Vibrational Energy (zpe) 1867.5 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1802.2 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/6-31G(2df,p)
ABC
0.24617 0.24617 0.13487

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.372
F2 0.000 1.481 -0.193
F3 1.283 -0.740 -0.193
F4 -1.283 -0.740 -0.193

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.58491.58491.5849
F21.58492.56502.5650
F31.58492.56502.5650
F41.58492.56502.5650

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 108.192 F2 Si1 F4 108.192
F3 Si1 F4 108.192
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.473      
2 F -0.158      
3 F -0.158      
4 F -0.158      


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 0.984 0.984
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 78.940
(<r2>)1/2 8.885