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

using model chemistry: HF/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 HF/LANL2DZ
 hartrees
Energy at 0K-302.175150
Energy at 298.15K-302.176036
HF Energy-302.175150
Nuclear repulsion energy83.734818
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 HF/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 801 721 90.27      
2 A1 389 351 114.98      
3 E 919 827 185.48      
3 E 919 827 185.48      
4 E 268 242 25.65      
4 E 268 242 25.65      

Unscaled Zero Point Vibrational Energy (zpe) 1782.9 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 1604.5 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 HF/LANL2DZ
ABC
0.23115 0.23115 0.12828

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.408
F2 0.000 1.518 -0.212
F3 1.315 -0.759 -0.212
F4 -1.315 -0.759 -0.212

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.64031.64031.6403
F21.64032.63012.6301
F31.64032.63012.6301
F41.64032.63012.6301

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 106.590 F2 Si1 F4 106.590
F3 Si1 F4 106.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.795      
2 F -0.598      
3 F -0.598      
4 F -0.598      


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 3.150 3.150
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.405 0.000 0.000
y 0.000 -31.405 0.000
z 0.000 0.000 -23.331
Traceless
 xyz
x -4.037 0.000 0.000
y 0.000 -4.037 0.000
z 0.000 0.000 8.074
Polar
3z2-r216.148
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 2.645 0.000 0.000
y 0.000 2.645 0.000
z 0.000 0.000 1.529


<r2> (average value of r2) Å2
<r2> 82.068
(<r2>)1/2 9.059