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

using model chemistry: ROMP2/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 ROMP2/TZVP
 hartrees
Energy at 0K-588.206887
Energy at 298.15K-588.207821
HF Energy-587.514025
Nuclear repulsion energy174.000032
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 ROMP2/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 815 815        
2 A1 394 394        
3 E 938 938        
3 E 938 938        
4 E 273 273        
4 E 273 273        

Unscaled Zero Point Vibrational Energy (zpe) 1815.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1815.6 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 ROMP2/TZVP
ABC
0.23968 0.23968 0.13157

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.381
F2 0.000 1.499 -0.197
F3 1.298 -0.750 -0.197
F4 -1.298 -0.750 -0.197

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.60691.60691.6069
F21.60692.59692.5969
F31.60692.59692.5969
F41.60692.59692.5969

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 107.808 F2 Si1 F4 107.808
F3 Si1 F4 107.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.124      
2 F -0.375      
3 F -0.375      
4 F -0.375      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 81.353
(<r2>)1/2 9.020