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

using model chemistry: QCISD(T)/6-311G*

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(T)/6-311G*
 hartrees
Energy at 0K-290.720741
Energy at 298.15K 
HF Energy-290.624979
Nuclear repulsion energy15.573977
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(T)/6-311G*
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 2183 2102        
2 A1 764 735        
3 E 2217 2134        
3 E 2217 2134        
4 E 932 897        
4 E 932 897        

Unscaled Zero Point Vibrational Energy (zpe) 4621.5 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 4449.6 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 QCISD(T)/6-311G*
ABC
4.68911 4.68911 2.76599

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.079
H2 0.000 1.420 -0.369
H3 1.230 -0.710 -0.369
H4 -1.230 -0.710 -0.369

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48881.48881.4888
H21.48882.45912.4591
H31.48882.45912.4591
H41.48882.45912.4591

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 111.355 H2 Si1 H4 111.355
H3 Si1 H4 111.355
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability