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

using model chemistry: B3LYP/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-76.577508
Energy at 298.15K-76.578382
HF Energy-76.577508
Nuclear repulsion energy57.459809
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/CEP-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 793 766 69.47      
2 A1 384 371 60.23      
3 E 916 884 176.39      
3 E 916 884 176.41      
4 E 269 260 11.50      
4 E 269 260 11.49      

Unscaled Zero Point Vibrational Energy (zpe) 1773.0 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 1712.2 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/CEP-31G*
ABC
0.23833 0.23833 0.13092

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.383
F2 0.000 1.503 -0.199
F3 1.302 -0.752 -0.199
F4 -1.302 -0.752 -0.199

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.61171.61171.6117
F21.61172.60342.6034
F31.61172.60342.6034
F41.61172.60342.6034

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 107.735 F2 Si1 F4 107.735
F3 Si1 F4 107.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.745      
2 F -0.248      
3 F -0.248      
4 F -0.248      


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 1.408 1.408
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.919 0.000 0.000
y 0.000 -27.919 0.000
z 0.000 0.000 -23.996
Traceless
 xyz
x -1.962 0.000 0.000
y 0.000 -1.962 0.000
z 0.000 0.000 3.923
Polar
3z2-r27.846
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 3.447 0.000 0.000
y 0.000 3.447 0.000
z 0.000 0.000 2.572


<r2> (average value of r2) Å2
<r2> 65.480
(<r2>)1/2 8.092