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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pV(T+d)Z
 hartrees
Energy at 0K-588.416663
Energy at 298.15K-588.417687
HF Energy-587.548924
Nuclear repulsion energy176.905415
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 CCSD(T)/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 839 810        
2 A1 412 397        
3 E 973 939        
3 E 973 939        
4 E 292 282        
4 E 292 282        

Unscaled Zero Point Vibrational Energy (zpe) 1890.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1824.3 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 CCSD(T)/cc-pV(T+d)Z
ABC
0.24772 0.24772 0.13561

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.477 -0.191
F3 1.279 -0.738 -0.191
F4 -1.279 -0.738 -0.191

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.57961.57961.5796
F21.57962.55792.5579
F31.57962.55792.5579
F41.57962.55792.5579

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 108.126 F2 Si1 F4 108.126
F3 Si1 F4 108.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability