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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-587.645216
Energy at 298.15K-587.645987
HF Energy-587.225894
Nuclear repulsion energy166.227187
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 MP2/6-31G
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 756 723 60.39      
2 A1 358 342 87.93      
3 E 894 856 125.11      
3 E 894 856 125.11      
4 E 246 235 19.12      
4 E 246 235 19.12      

Unscaled Zero Point Vibrational Energy (zpe) 1696.9 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1623.6 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 MP2/6-31G
ABC
0.21879 0.21879 0.12056

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.406
F2 0.000 1.566 -0.211
F3 1.356 -0.783 -0.211
F4 -1.356 -0.783 -0.211

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.68341.68341.6834
F21.68342.71292.7129
F31.68342.71292.7129
F41.68342.71292.7129

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 107.375 F2 Si1 F4 107.375
F3 Si1 F4 107.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability