return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-290.724624
Energy at 298.15K 
HF Energy-290.625884
Nuclear repulsion energy15.573453
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/aug-cc-pVDZ
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 2241 2149 10.46 298.31 0.05 0.10
2 A1 785 753 74.85 18.89 0.21 0.35
3 E 2276 2183 122.45 74.06 0.75 0.86
3 E 2276 2183 122.45 74.06 0.75 0.86
4 E 948 910 68.42 6.91 0.75 0.86
4 E 948 910 68.42 6.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4737.5 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4543.2 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/aug-cc-pVDZ
ABC
4.68167 4.68167 2.77133

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.418 -0.373
H3 1.228 -0.709 -0.373
H4 -1.228 -0.709 -0.373

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48891.48891.4889
H21.48892.45682.4568
H31.48892.45682.4568
H41.48892.45682.4568

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 111.180 H2 Si1 H4 111.180
H3 Si1 H4 111.180
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability