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

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-588.174808
Energy at 298.15K-588.175872
HF Energy-587.409886
Nuclear repulsion energy177.189626
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 CCD/6-31G(2df,p)
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 860 814 70.67      
2 A1 423 401 62.88      
3 E 1001 949 165.91      
3 E 1001 949 165.91      
4 E 302 286 10.88      
4 E 302 286 10.88      

Unscaled Zero Point Vibrational Energy (zpe) 1944.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1841.9 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 CCD/6-31G(2df,p)
ABC
0.24853 0.24853 0.13610

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.369
F2 0.000 1.474 -0.191
F3 1.277 -0.737 -0.191
F4 -1.277 -0.737 -0.191

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.57721.57721.5772
F21.57722.55342.5534
F31.57722.55342.5534
F41.57722.55342.5534

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 108.091 F2 Si1 F4 108.091
F3 Si1 F4 108.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability