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

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-588.441735
Energy at 298.15K-588.442705
HF Energy-587.547462
Nuclear repulsion energy175.663212
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 QCISD(T)/aug-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 825 797        
2 A1 400 386        
3 E 954 922        
3 E 954 922        
4 E 280 271        
4 E 280 271        

Unscaled Zero Point Vibrational Energy (zpe) 1846.3 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1785.0 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 QCISD(T)/aug-cc-pVTZ
ABC
0.24430 0.24430 0.13393

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.375
F2 0.000 1.486 -0.194
F3 1.287 -0.743 -0.194
F4 -1.287 -0.743 -0.194

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59121.59121.5912
F21.59122.57392.5739
F31.59122.57392.5739
F41.59122.57392.5739

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 107.959 F2 Si1 F4 107.959
F3 Si1 F4 107.959
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability