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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G
 hartrees
Energy at 0K-580.855157
Energy at 298.15K 
HF Energy-580.820921
Nuclear repulsion energy171.812322
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/STO-3G
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 824 824 4.34      
2 A1 366 366 18.38      
3 E 922 922 51.94      
3 E 922 922 51.94      
4 E 280 280 7.27      
4 E 280 280 7.27      

Unscaled Zero Point Vibrational Energy (zpe) 1797.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1797.0 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 B2PLYP=FULLultrafine/STO-3G
ABC
0.23395 0.23395 0.13439

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.465
F2 0.000 1.484 -0.241
F3 1.285 -0.742 -0.241
F4 -1.285 -0.742 -0.241

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.64271.64271.6427
F21.64272.56962.5696
F31.64272.56962.5696
F41.64272.56962.5696

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 102.910 F2 Si1 F4 102.910
F3 Si1 F4 102.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability