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

using model chemistry: B3PW91/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at B3PW91/cc-pVDZ
 hartrees
Energy at 0K-588.991854
Energy at 298.15K-588.992723
HF Energy-588.991854
Nuclear repulsion energy171.025383
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 B3PW91/cc-pVDZ
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 797 770 60.41      
2 A1 372 359 57.12      
3 E 934 901 147.08      
3 E 934 901 147.08      
4 E 260 251 11.44      
4 E 260 251 11.43      

Unscaled Zero Point Vibrational Energy (zpe) 1778.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1716.3 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 B3PW91/cc-pVDZ
ABC
0.23157 0.23157 0.12721

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.389
F2 0.000 1.525 -0.202
F3 1.321 -0.762 -0.202
F4 -1.321 -0.762 -0.202

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.63511.63511.6351
F21.63512.64112.6411
F31.63512.64112.6411
F41.63512.64112.6411

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 107.731 F2 Si1 F4 107.731
F3 Si1 F4 107.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.879      
2 F -0.293      
3 F -0.293      
4 F -0.293      


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 1.482 1.482
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.749 0.000 0.000
y 0.000 -28.749 0.000
z 0.000 0.000 -24.667
Traceless
 xyz
x -2.041 0.000 0.000
y 0.000 -2.041 0.000
z 0.000 0.000 4.082
Polar
3z2-r28.165
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 3.220 0.000 0.000
y 0.000 3.220 0.001
z 0.000 0.001 2.403


<r2> (average value of r2) Å2
<r2> 83.095
(<r2>)1/2 9.116