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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-76.053769
Energy at 298.15K-76.054660
HF Energy-75.492882
Nuclear repulsion energy57.288216
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 MP2/CEP-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 796 756 76.84      
2 A1 391 371 66.66      
3 E 916 870 194.66      
3 E 916 870 194.66      
4 E 272 259 13.07      
4 E 272 259 13.07      

Unscaled Zero Point Vibrational Energy (zpe) 1782.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1692.0 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 MP2/CEP-31G*
ABC
0.23701 0.23701 0.13001

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.381
F2 0.000 1.508 -0.198
F3 1.306 -0.754 -0.198
F4 -1.306 -0.754 -0.198

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.61571.61571.6157
F21.61572.61252.6125
F31.61572.61252.6125
F41.61572.61252.6125

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 107.897 F2 Si1 F4 107.897
F3 Si1 F4 107.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability