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

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-588.384077
Energy at 298.15K-588.385085
HF Energy-587.540142
Nuclear repulsion energy175.648048
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/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 834 792 74.81      
2 A1 408 388 63.24      
3 E 966 917 183.09      
3 E 966 917 183.09      
4 E 289 275 11.27      
4 E 289 275 11.27      

Unscaled Zero Point Vibrational Energy (zpe) 1875.8 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 1781.0 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/cc-pVTZ
ABC
0.24423 0.24423 0.13379

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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 1.487 -0.193
F3 1.288 -0.743 -0.193
F4 -1.288 -0.743 -0.193

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59111.59111.5911
F21.59112.57532.5753
F31.59112.57532.5753
F41.59112.57532.5753

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 108.052 F2 Si1 F4 108.052
F3 Si1 F4 108.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability