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

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-290.777929
Energy at 298.15K-290.779986
HF Energy-290.640358
Nuclear repulsion energy15.666254
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 MP3/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 2249 2124 6.32      
2 A1 787 744 69.79      
3 E 2284 2158 112.97      
3 E 2284 2158 112.97      
4 E 953 901 66.21      
4 E 953 901 66.21      

Unscaled Zero Point Vibrational Energy (zpe) 4755.7 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 4492.7 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 MP3/cc-pVTZ
ABC
4.73771 4.73771 2.80439

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/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 1.410 -0.371
H3 1.221 -0.705 -0.371
H4 -1.221 -0.705 -0.371

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48011.48011.4801
H21.48012.44222.4422
H31.48012.44222.4422
H41.48012.44222.4422

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 111.182 H2 Si1 H4 111.182
H3 Si1 H4 111.182
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability