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

using model chemistry: wB97X-D/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-76.414805
Energy at 298.15K-76.415403
HF Energy-76.414805
Nuclear repulsion energy54.908506
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/CEP-31G
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 686 686 56.73      
2 A1 324 324 70.70      
3 E 810 810 153.16      
3 E 810 810 151.84      
4 E 226 226 15.82      
4 E 226 226 15.77      

Unscaled Zero Point Vibrational Energy (zpe) 1540.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1540.9 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 wB97X-D/CEP-31G
ABC
0.21676 0.21676 0.12065

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.427
F2 0.000 1.566 -0.222
F3 1.356 -0.783 -0.222
F4 -1.356 -0.783 -0.222

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.69501.69501.6950
F21.69502.71202.7120
F31.69502.71202.7120
F41.69502.71202.7120

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 106.262 F2 Si1 F4 106.262
F3 Si1 F4 106.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.278      
2 F -0.426      
3 F -0.426      
4 F -0.426      


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 2.690 2.690
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.197 0.000 0.000
y 0.000 -31.197 0.000
z 0.000 0.000 -23.967
Traceless
 xyz
x -3.615 0.000 0.000
y 0.000 -3.615 0.000
z 0.000 0.000 7.230
Polar
3z2-r214.460
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 3.535 0.000 0.000
y 0.000 3.538 -0.001
z 0.000 -0.001 2.433


<r2> (average value of r2) Å2
<r2> 71.225
(<r2>)1/2 8.440