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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-587.975648
Energy at 298.15K-587.976682
HF Energy-587.380468
Nuclear repulsion energy175.472879
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=FULL/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 870 816 77.50      
2 A1 418 392 74.86      
3 E 1016 953 180.44      
3 E 1016 953 180.44      
4 E 293 275 13.48      
4 E 293 275 13.48      

Unscaled Zero Point Vibrational Energy (zpe) 1952.8 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1832.3 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=FULL/6-31G*
ABC
0.24375 0.24375 0.13358

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.374
F2 0.000 1.488 -0.194
F3 1.289 -0.744 -0.194
F4 -1.289 -0.744 -0.194

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59281.59281.5928
F21.59282.57732.5773
F31.59282.57732.5773
F41.59282.57732.5773

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 108.003 F2 Si1 F4 108.003
F3 Si1 F4 108.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability