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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-587.598461
Energy at 298.15K-587.599279
HF Energy-587.226934
Nuclear repulsion energy167.457269
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 CID/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 780 730 71.24      
2 A1 368 344 99.70      
3 E 918 858 136.08      
3 E 918 858 136.08      
4 E 252 235 21.56      
4 E 252 235 21.56      

Unscaled Zero Point Vibrational Energy (zpe) 1743.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1630.2 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 CID/6-31G
ABC
0.22206 0.22206 0.12268

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.408
F2 0.000 1.553 -0.212
F3 1.345 -0.776 -0.212
F4 -1.345 -0.776 -0.212

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.67191.67191.6719
F21.67192.68932.6893
F31.67192.68932.6893
F41.67192.68932.6893

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 107.081 F2 Si1 F4 107.081
F3 Si1 F4 107.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability