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

using model chemistry: LSDA/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at LSDA/aug-cc-pVTZ
 hartrees
Energy at 0K-587.087579
Energy at 298.15K-587.088469
HF Energy-587.087579
Nuclear repulsion energy175.911365
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 LSDA/aug-cc-pVTZ
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 805 798 64.96      
2 A1 377 374 49.49      
3 E 936 928 168.38      
3 E 936 928 168.36      
4 E 263 261 9.08      
4 E 263 261 9.08      

Unscaled Zero Point Vibrational Energy (zpe) 1790.9 cm-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 1774.0 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 LSDA/aug-cc-pVTZ
ABC
0.24500 0.24500 0.13476

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.380
F2 0.000 1.481 -0.197
F3 1.283 -0.741 -0.197
F4 -1.283 -0.741 -0.197

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59011.59011.5901
F21.59012.56602.5660
F31.59012.56602.5660
F41.59012.56602.5660

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 107.585 F2 Si1 F4 107.585
F3 Si1 F4 107.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.095      
2 F -0.365      
3 F -0.365      
4 F -0.365      


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 1.147 1.147
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.848 0.000 0.000
y 0.000 -28.848 0.000
z 0.000 0.000 -25.833
Traceless
 xyz
x -1.507 0.000 0.000
y 0.000 -1.507 0.000
z 0.000 0.000 3.014
Polar
3z2-r26.029
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 4.327 0.000 0.000
y 0.000 4.329 -0.001
z 0.000 -0.001 3.828


<r2> (average value of r2) Å2
<r2> 79.725
(<r2>)1/2 8.929