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

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-588.374832
Energy at 298.15K-588.375885
HF Energy-587.541281
Nuclear repulsion energy176.936783
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 MP3/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 860 813 82.00      
2 A1 419 396 69.90      
3 E 993 938 194.70      
3 E 993 938 194.69      
4 E 296 280 12.27      
4 E 296 280 12.27      

Unscaled Zero Point Vibrational Energy (zpe) 1928.3 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 1821.7 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 MP3/cc-pVTZ
ABC
0.24784 0.24784 0.13590

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.372
F2 0.000 1.475 -0.193
F3 1.278 -0.738 -0.193
F4 -1.278 -0.738 -0.193

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.57991.57991.5799
F21.57992.55522.5552
F31.57992.55522.5552
F41.57992.55522.5552

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 107.933 F2 Si1 F4 107.933
F3 Si1 F4 107.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability