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

using model chemistry: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-589.058014
Energy at 298.15K-589.058928
HF Energy-589.058014
Nuclear repulsion energy174.065999
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 wB97X-D/6-31+G**
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 802 764 83.57      
2 A1 391 372 66.91      
3 E 930 886 214.82      
3 E 930 886 215.00      
4 E 273 260 13.09      
4 E 273 260 13.12      

Unscaled Zero Point Vibrational Energy (zpe) 1799.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1713.8 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 wB97X-D/6-31+G**
ABC
0.23987 0.23987 0.13167

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.380
F2 0.000 1.499 -0.197
F3 1.298 -0.749 -0.197
F4 -1.298 -0.749 -0.197

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.60631.60631.6063
F21.60632.59592.5959
F31.60632.59592.5959
F41.60632.59592.5959

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 107.813 F2 Si1 F4 107.813
F3 Si1 F4 107.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.732      
2 F -0.244      
3 F -0.244      
4 F -0.244      


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 1.485 1.485
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.285 0.000 0.000
y 0.000 -29.285 0.000
z 0.000 0.000 -25.367
Traceless
 xyz
x -1.959 0.000 0.000
y 0.000 -1.959 0.000
z 0.000 0.000 3.918
Polar
3z2-r27.835
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 3.689 0.000 0.000
y 0.000 3.695 -0.003
z 0.000 -0.003 3.010


<r2> (average value of r2) Å2
<r2> 81.201
(<r2>)1/2 9.011