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

using model chemistry: MP2/CEP-121G

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-121G
 hartrees
Energy at 0K-75.745218
Energy at 298.15K-75.745855
HF Energy-75.340192
Nuclear repulsion energy54.400970
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-121G
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 692 675 77.57      
2 A1 330 322 81.61      
3 E 810 791 165.59      
3 E 810 791 165.59      
4 E 228 223 18.84      
4 E 228 223 18.84      

Unscaled Zero Point Vibrational Energy (zpe) 1549.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1512.4 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-121G
ABC
0.21321 0.21321 0.11788

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.418
F2 0.000 1.584 -0.217
F3 1.372 -0.792 -0.217
F4 -1.372 -0.792 -0.217

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.70651.70651.7065
F21.70652.74362.7436
F31.70652.74362.7436
F41.70652.74362.7436

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 107.002 F2 Si1 F4 107.002
F3 Si1 F4 107.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability