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

using model chemistry: CCD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CCD/cc-pV(T+d)Z
 hartrees
Energy at 0K-588.385780
Energy at 298.15K-588.386837
HF Energy-587.549517
Nuclear repulsion energy177.593537
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 CCD/cc-pV(T+d)Z
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 856 815 80.69      
2 A1 420 400 68.52      
3 E 989 942 191.68      
3 E 989 942 191.68      
4 E 298 284 11.96      
4 E 298 284 11.96      

Unscaled Zero Point Vibrational Energy (zpe) 1925.6 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1833.6 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 CCD/cc-pV(T+d)Z
ABC
0.24967 0.24967 0.13674

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.369
F2 0.000 1.471 -0.191
F3 1.274 -0.735 -0.191
F4 -1.274 -0.735 -0.191

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.57361.57361.5736
F21.57362.54742.5474
F31.57362.54742.5474
F41.57362.54742.5474

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 108.076 F2 Si1 F4 108.076
F3 Si1 F4 108.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability