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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-587.972020
Energy at 298.15K-587.973020
HF Energy-587.379840
Nuclear repulsion energy174.750967
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 QCISD/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 849 809 69.69      
2 A1 410 391 69.63      
3 E 994 946 168.68      
3 E 994 946 168.68      
4 E 288 274 12.73      
4 E 288 274 12.73      

Unscaled Zero Point Vibrational Energy (zpe) 1911.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1820.4 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 QCISD/6-31G*
ABC
0.24174 0.24174 0.13242

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.495 -0.194
F3 1.294 -0.747 -0.194
F4 -1.294 -0.747 -0.194

Atom - Atom Distances (Å)
  Si1 F2 F3 F4
Si11.59931.59931.5993
F21.59932.58862.5886
F31.59932.58862.5886
F41.59932.58862.5886

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 108.058 F2 Si1 F4 108.058
F3 Si1 F4 108.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability