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

using model chemistry: LSDA/3-21G*

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/3-21G*
 hartrees
Energy at 0K-583.897765
Energy at 298.15K-583.898768
HF Energy-583.897765
Nuclear repulsion energy176.551337
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/3-21G*
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 881 865 35.98      
2 A1 389 382 43.51      
3 E 1053 1034 93.64      
3 E 1053 1034 93.64      
4 E 283 278 7.38      
4 E 283 278 7.38      

Unscaled Zero Point Vibrational Energy (zpe) 1970.4 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 1934.9 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/3-21G*
ABC
0.24682 0.24682 0.13620

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.385
F2 0.000 1.474 -0.200
F3 1.276 -0.737 -0.200
F4 -1.276 -0.737 -0.200

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.58541.58541.5854
F21.58542.55252.5525
F31.58542.55252.5525
F41.58542.55252.5525

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 107.222 F2 Si1 F4 107.222
F3 Si1 F4 107.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.682      
2 F -0.227      
3 F -0.227      
4 F -0.227      


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 0.928 0.928
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.562 0.000 0.000
y 0.000 -27.562 0.000
z 0.000 0.000 -24.527
Traceless
 xyz
x -1.517 0.000 0.000
y 0.000 -1.517 0.000
z 0.000 0.000 3.035
Polar
3z2-r26.069
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 2.899 0.000 0.000
y 0.000 2.900 -0.000
z 0.000 -0.000 2.160


<r2> (average value of r2) Å2
<r2> 78.368
(<r2>)1/2 8.853