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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-588.026358
Energy at 298.15K-588.027318
HF Energy-587.383746
Nuclear repulsion energy171.829824
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/cc-pVDZ
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 831 781 73.38      
2 A1 395 372 76.01      
3 E 970 912 169.02      
3 E 970 912 169.02      
4 E 277 260 15.15      
4 E 277 260 15.15      

Unscaled Zero Point Vibrational Energy (zpe) 1859.4 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1748.4 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 MP3=FULL/cc-pVDZ
ABC
0.23374 0.23374 0.12819

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.384
F2 0.000 1.519 -0.199
F3 1.315 -0.759 -0.199
F4 -1.315 -0.759 -0.199

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.62691.62691.6269
F21.62692.63102.6310
F31.62692.63102.6310
F41.62692.63102.6310

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 107.919 F2 Si1 F4 107.919
F3 Si1 F4 107.919
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability