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

using model chemistry: CCD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-588.154419
Energy at 298.15K-588.155467
HF Energy-587.474970
Nuclear repulsion energy175.907458
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/6-311G**
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 853 815 88.03      
2 A1 417 398 80.77      
3 E 983 939 205.83      
3 E 983 939 205.83      
4 E 299 285 15.35      
4 E 299 285 15.35      

Unscaled Zero Point Vibrational Energy (zpe) 1916.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1830.2 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/6-311G**
ABC
0.24499 0.24499 0.13467

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.379
F2 0.000 1.482 -0.197
F3 1.283 -0.741 -0.197
F4 -1.283 -0.741 -0.197

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.58991.58991.5899
F21.58992.56692.5669
F31.58992.56692.5669
F41.58992.56692.5669

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 107.656 F2 Si1 F4 107.656
F3 Si1 F4 107.656
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability