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

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-588.408555
Energy at 298.15K-588.409566
HF Energy-587.540477
Nuclear repulsion energy175.970559
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 CCSD(T)/cc-pVTZ
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 837 816        
2 A1 409 398        
3 E 970 946        
3 E 970 946        
4 E 289 282        
4 E 289 282        

Unscaled Zero Point Vibrational Energy (zpe) 1881.9 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1834.5 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 CCSD(T)/cc-pVTZ
ABC
0.24512 0.24512 0.13433

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.373
F2 0.000 1.484 -0.193
F3 1.285 -0.742 -0.193
F4 -1.285 -0.742 -0.193

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.58841.58841.5884
F21.58842.57012.5701
F31.58842.57012.5701
F41.58842.57012.5701

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 108.005 F2 Si1 F4 108.005
F3 Si1 F4 108.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability