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

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-588.199283
Energy at 298.15K-588.200251
HF Energy-587.515961
Nuclear repulsion energy174.973156
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/TZVP
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 834 790 88.95      
2 A1 402 381 76.07      
3 E 957 908 219.02      
3 E 957 908 219.01      
4 E 278 264 14.94      
4 E 278 264 14.94      

Unscaled Zero Point Vibrational Energy (zpe) 1853.8 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1757.4 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/TZVP
ABC
0.24239 0.24239 0.13321

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.381
F2 0.000 1.490 -0.197
F3 1.290 -0.745 -0.197
F4 -1.290 -0.745 -0.197

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59831.59831.5983
F21.59832.58092.5809
F31.59832.58092.5809
F41.59832.58092.5809

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 107.677 F2 Si1 F4 107.677
F3 Si1 F4 107.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability