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

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-589.166313
Energy at 298.15K-589.167280
HF Energy-589.166313
Nuclear repulsion energy175.140811
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 mPW1PW91/6-311G**
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 825 789 76.78      
2 A1 397 379 65.68      
3 E 953 912 187.43      
3 E 953 912 187.39      
4 E 282 270 12.41      
4 E 282 270 12.41      

Unscaled Zero Point Vibrational Energy (zpe) 1845.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1765.7 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 mPW1PW91/6-311G**
ABC
0.24287 0.24287 0.13369

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.383
F2 0.000 1.487 -0.199
F3 1.288 -0.744 -0.199
F4 -1.288 -0.744 -0.199

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59731.59731.5973
F21.59732.57632.5763
F31.59732.57632.5763
F41.59732.57632.5763

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 107.501 F2 Si1 F4 107.501
F3 Si1 F4 107.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.169      
2 F -0.390      
3 F -0.390      
4 F -0.390      


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 1.627 1.627
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.070 0.000 0.000
y 0.000 -29.070 0.000
z 0.000 0.000 -24.529
Traceless
 xyz
x -2.271 0.000 0.000
y 0.000 -2.271 0.000
z 0.000 0.000 4.541
Polar
3z2-r29.083
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 3.081 0.000 0.000
y 0.000 3.081 0.000
z 0.000 0.000 2.194


<r2> (average value of r2) Å2
<r2> 80.072
(<r2>)1/2 8.948