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All results from a given calculation for SiH3 (Silyl radical)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-289.256831
Energy at 298.15K-289.258881
HF Energy-289.165970
Nuclear repulsion energy15.597299
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 CCD/3-21G*
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 2276 2177 4.48      
2 A1 779 745 80.77      
3 E 2313 2213 98.93      
3 E 2313 2213 98.93      
4 E 957 915 66.27      
4 E 957 915 66.27      

Unscaled Zero Point Vibrational Energy (zpe) 4797.0 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4588.3 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 CCD/3-21G*
ABC
4.70580 4.70580 2.77216

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.079
H2 0.000 1.418 -0.367
H3 1.228 -0.709 -0.367
H4 -1.228 -0.709 -0.367

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48661.48661.4866
H21.48662.45642.4564
H31.48662.45642.4564
H41.48662.45642.4564

picture of Silyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 111.421 H2 Si1 H4 111.421
H3 Si1 H4 111.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability