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All results from a given calculation for SiCl3 (trichlorosilyl radical)

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G*
 hartrees
Energy at 0K-1669.552812
Energy at 298.15K-1669.552993
HF Energy-1669.552812
Nuclear repulsion energy320.537994
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 PBE1PBE/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 475 451 28.92      
2 A1 242 230 9.53      
3 E 592 563 198.35      
3 E 592 563 198.36      
4 E 165 157 2.25      
4 E 165 157 2.25      

Unscaled Zero Point Vibrational Energy (zpe) 1116.1 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1060.7 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 PBE1PBE/6-31G*
ABC
0.08131 0.08131 0.04280

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.537
Cl2 0.000 1.938 -0.148
Cl3 1.678 -0.969 -0.148
Cl4 -1.678 -0.969 -0.148

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3 Cl4
Si12.05522.05522.0552
Cl22.05523.35633.3563
Cl32.05523.35633.3563
Cl42.05523.35633.3563

picture of trichlorosilyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 109.474 Cl2 Si1 Cl4 109.474
Cl3 Si1 Cl4 109.474
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability