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

using model chemistry: MP2/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2/cc-pCVTZ
 hartrees
Energy at 0K-290.759104
Energy at 298.15K-290.761174
HF Energy-290.642335
Nuclear repulsion energy15.715950
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 MP2/cc-pCVTZ
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 2271 2165 7.38      
2 A1 804 767 78.80      
3 E 2304 2196 116.94      
3 E 2304 2196 116.94      
4 E 965 920 69.18      
4 E 965 920 69.18      

Unscaled Zero Point Vibrational Energy (zpe) 4805.7 cm-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 4580.8 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 MP2/cc-pCVTZ
ABC
4.76295 4.76295 2.82605

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pCVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.405 -0.372
H3 1.216 -0.702 -0.372
H4 -1.216 -0.702 -0.372

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.47551.47551.4755
H21.47552.43292.4329
H31.47552.43292.4329
H41.47552.43292.4329

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 111.063 H2 Si1 H4 111.063
H3 Si1 H4 111.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability