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

using model chemistry: ROMP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at ROMP2/6-31G*
 hartrees
Energy at 0K-587.964208
Energy at 298.15K-587.965208
HF Energy-587.378644
Nuclear repulsion energy174.548643
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 ROMP2/6-31G*
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 848 848        
2 A1 410 410        
3 E 994 994        
3 E 994 994        
4 E 288 288        
4 E 288 288        

Unscaled Zero Point Vibrational Energy (zpe) 1911.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1911.5 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 ROMP2/6-31G*
ABC
0.24116 0.24116 0.13194

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.373
F2 0.000 1.497 -0.193
F3 1.297 -0.749 -0.193
F4 -1.297 -0.749 -0.193

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.60081.60081.6008
F21.60082.59332.5933
F31.60082.59332.5933
F41.60082.59332.5933

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 108.196 F2 Si1 F4 108.196
F3 Si1 F4 108.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.448      
2 F -0.483      
3 F -0.483      
4 F -0.483      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 80.593
(<r2>)1/2 8.977