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

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-588.149401
Energy at 298.15K-588.150248
HF Energy-587.426612
Nuclear repulsion energy170.863494
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 MP4/6-31G*
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 839 820        
2 A1 406 397        
3 E 986 963        
3 E 986 963        
4 E 285 278        
4 E 285 278        

Unscaled Zero Point Vibrational Energy (zpe) 1893.7 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 1849.9 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 MP4/aug-cc-pVDZ
ABC
0.23112 0.23112 0.12694

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.389
F2 0.000 1.526 -0.202
F3 1.322 -0.763 -0.202
F4 -1.322 -0.763 -0.202

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.63661.63661.6366
F21.63662.64392.6439
F31.63662.64392.6439
F41.63662.64392.6439

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 107.748 F2 Si1 F4 107.748
F3 Si1 F4 107.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability