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

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-290.785305
Energy at 298.15K-290.787353
HF Energy-290.640670
Nuclear repulsion energy15.633544
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/aug-cc-pVTZ
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 2223 2139 9.03      
2 A1 775 746 66.03      
3 E 2257 2172 113.65      
3 E 2257 2172 113.66      
4 E 941 905 63.05      
4 E 941 905 63.05      

Unscaled Zero Point Vibrational Energy (zpe) 4696.3 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 4519.7 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 QCISD/aug-cc-pVTZ
ABC
4.72063 4.72063 2.79059

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.079
H2 0.000 1.414 -0.370
H3 1.224 -0.707 -0.370
H4 -1.224 -0.707 -0.370

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48321.48321.4832
H21.48322.44832.4483
H31.48322.44832.4483
H41.48322.44832.4483

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 111.248 H2 Si1 H4 111.248
H3 Si1 H4 111.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability