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

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-587.987830
Energy at 298.15K-587.988847
HF Energy-587.380141
Nuclear repulsion energy175.072617
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=FULL/6-31G*
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 860 817 72.59      
2 A1 413 392 71.20      
3 E 1007 956 172.75      
3 E 1007 956 172.75      
4 E 291 276 12.97      
4 E 291 276 12.97      

Unscaled Zero Point Vibrational Energy (zpe) 1933.6 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 1836.6 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 CCSD=FULL/6-31G*
ABC
0.24264 0.24264 0.13295

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.375
F2 0.000 1.492 -0.194
F3 1.292 -0.746 -0.194
F4 -1.292 -0.746 -0.194

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59641.59641.5964
F21.59642.58342.5834
F31.59642.58342.5834
F41.59642.58342.5834

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 108.021 F2 Si1 F4 108.021
F3 Si1 F4 108.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability