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

using model chemistry: M06-2X/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-589.123985
Energy at 298.15K-589.124987
HF Energy-589.123985
Nuclear repulsion energy175.576930
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 M06-2X/6-311G**
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 859 859 87.57      
2 A1 402 402 73.47      
3 E 982 982 196.13      
3 E 982 982 196.39      
4 E 285 285 14.20      
4 E 285 285 14.13      

Unscaled Zero Point Vibrational Energy (zpe) 1897.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1897.4 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 M06-2X/6-311G**
ABC
0.24410 0.24410 0.13475

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.388
F2 0.000 1.482 -0.201
F3 1.283 -0.741 -0.201
F4 -1.283 -0.741 -0.201

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59431.59431.5943
F21.59432.56612.5661
F31.59432.56612.5661
F41.59432.56612.5661

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 107.181 F2 Si1 F4 107.181
F3 Si1 F4 107.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.219      
2 F -0.406      
3 F -0.406      
4 F -0.406      


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 1.811 1.811
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.297 0.000 0.000
y 0.000 -29.297 0.000
z 0.000 0.000 -24.484
Traceless
 xyz
x -2.407 0.000 0.000
y 0.000 -2.407 0.000
z 0.000 0.000 4.814
Polar
3z2-r29.627
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 2.978 0.000 0.000
y 0.000 3.003 -0.002
z 0.000 -0.002 2.024


<r2> (average value of r2) Å2
<r2> 79.759
(<r2>)1/2 8.931