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

using model chemistry: ROMP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-579.802996
Energy at 298.15K-579.803795
HF Energy-579.726817
Nuclear repulsion energy172.997674
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/STO-3G
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 847 847        
2 A1 381 381        
3 E 965 965        
3 E 965 965        
4 E 292 292        
4 E 292 292        

Unscaled Zero Point Vibrational Energy (zpe) 1871.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1871.9 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 ROMP2/STO-3G
ABC
0.23715 0.23715 0.13501

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.447
F2 0.000 1.480 -0.232
F3 1.282 -0.740 -0.232
F4 -1.282 -0.740 -0.232

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.62851.62851.6285
F21.62852.56372.5637
F31.62852.56372.5637
F41.62852.56372.5637

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 103.838 F2 Si1 F4 103.838
F3 Si1 F4 103.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.979      
2 F -0.327      
3 F -0.327      
4 F -0.327      


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> 78.179
(<r2>)1/2 8.842