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

using model chemistry: CCSD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-588.126133
Energy at 298.15K-588.127029
HF Energy-587.427958
Nuclear repulsion energy171.902891
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/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 800 771 81.33      
2 A1 383 369 62.98      
3 E 922 888 197.54      
3 E 922 888 197.54      
4 E 266 257 12.16      
4 E 266 257 12.16      

Unscaled Zero Point Vibrational Energy (zpe) 1779.9 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 1714.8 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/aug-cc-pVDZ
ABC
0.23396 0.23396 0.12859

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.388
F2 0.000 1.517 -0.201
F3 1.313 -0.758 -0.201
F4 -1.313 -0.758 -0.201

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.62691.62691.6269
F21.62692.62692.6269
F31.62692.62692.6269
F41.62692.62692.6269

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 107.669 F2 Si1 F4 107.669
F3 Si1 F4 107.669
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability