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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-5.453501
Energy at 298.15K 
HF Energy-5.405255
Nuclear repulsion energy4.843728
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/CEP-121G
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 2150 2098 16.40 322.03 0.12 0.22
2 A1 750 732 106.54 1.00 0.73 0.85
3 E 2204 2151 168.83 124.46 0.75 0.86
3 E 2204 2151 168.83 124.46 0.75 0.86
4 E 919 897 83.54 42.89 0.75 0.86
4 E 919 897 83.54 42.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4572.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 4462.4 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/CEP-121G
ABC
4.56332 4.56332 2.68994

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.440 -0.373
H3 1.247 -0.720 -0.373
H4 -1.247 -0.720 -0.373

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.50941.50941.5094
H21.50942.49362.4936
H31.50942.49362.4936
H41.50942.49362.4936

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 111.389 H2 Si1 H4 111.389
H3 Si1 H4 111.389
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability