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

using model chemistry: ROMP2/6-31+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 ROMP2/6-31+G**
 hartrees
Energy at 0K-587.999926
Energy at 298.15K-588.000883
HF Energy-587.396647
Nuclear repulsion energy173.333809
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 ROMP2/6-31+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 812 812        
2 A1 402 402        
3 E 942 942        
3 E 942 942        
4 E 283 283        
4 E 283 283        

Unscaled Zero Point Vibrational Energy (zpe) 1831.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1831.4 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 ROMP2/6-31+G**
ABC
0.23782 0.23782 0.13017

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.376
F2 0.000 1.507 -0.195
F3 1.305 -0.754 -0.195
F4 -1.305 -0.754 -0.195

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.61211.61211.6121
F21.61212.61092.6109
F31.61212.61092.6109
F41.61212.61092.6109

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 108.146 F2 Si1 F4 108.146
F3 Si1 F4 108.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.054      
2 F -0.351      
3 F -0.351      
4 F -0.351      


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> 81.974
(<r2>)1/2 9.054