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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-588.785925
Energy at 298.15K 
HF Energy-588.588879
Nuclear repulsion energy174.942594
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/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 840 840 63.07      
2 A1 402 402 61.86      
3 E 986 986 156.99      
3 E 986 986 156.99      
4 E 282 282 11.06      
4 E 282 282 11.06      

Unscaled Zero Point Vibrational Energy (zpe) 1889.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1889.7 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/6-31G**
ABC
0.24227 0.24227 0.13270

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.374
F2 0.000 1.493 -0.194
F3 1.293 -0.746 -0.194
F4 -1.293 -0.746 -0.194

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59751.59751.5975
F21.59752.58592.5859
F31.59752.58592.5859
F41.59752.58592.5859

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 108.067 F2 Si1 F4 108.067
F3 Si1 F4 108.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability