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

using model chemistry: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at G3B3
 hartrees
Energy at 0K-588.914593
Energy at 298.15K-588.909386
HF Energy-589.136788
Nuclear repulsion energy174.678501
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*
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 827 794 58.56      
2 A1 396 380 56.31      
3 E 973 934 150.16      
3 E 973 934 150.15      
4 E 278 267 9.99      
4 E 278 267 9.99      

Unscaled Zero Point Vibrational Energy (zpe) 1862.7 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 1788.8 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*
ABC
0.24155 0.24155 0.13235

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.376
F2 0.000 1.495 -0.195
F3 1.295 -0.747 -0.195
F4 -1.295 -0.747 -0.195

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.60001.60001.6000
F21.60002.58932.5893
F31.60002.58932.5893
F41.60002.58932.5893

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 108.316 F2 Si1 F4 108.316
F3 Si1 F4 108.316
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.046      
2 F -0.349      
3 F -0.349      
4 F -0.349      


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 1.249 1.249
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> 80.208
(<r2>)1/2 8.956