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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-588.968212
Energy at 298.15K 
HF Energy-588.694130
Nuclear repulsion energy174.869097
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 B2PLYP=FULLultrafine/6-311G*
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 822 822 75.79      
2 A1 398 398 67.99      
3 E 951 951 185.52      
3 E 951 951 185.51      
4 E 284 284 13.02      
4 E 284 284 13.02      

Unscaled Zero Point Vibrational Energy (zpe) 1845.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1845.5 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 B2PLYP=FULLultrafine/6-311G*
ABC
0.24211 0.24211 0.13314

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.382
F2 0.000 1.490 -0.198
F3 1.291 -0.745 -0.198
F4 -1.291 -0.745 -0.198

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59951.59951.5995
F21.59952.58162.5816
F31.59952.58162.5816
F41.59952.58162.5816

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 107.610 F2 Si1 F4 107.610
F3 Si1 F4 107.610
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability