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

using model chemistry: CCD/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CCD/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-290.785949
Energy at 298.15K-290.788062
HF Energy-290.642906
Nuclear repulsion energy15.671634
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 CCD/aug-cc-pV(T+d)Z
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 2228 2228 9.14      
2 A1 784 784 69.15      
3 E 2261 2261 114.03      
3 E 2261 2261 114.03      
4 E 948 948 64.59      
4 E 948 948 64.59      

Unscaled Zero Point Vibrational Energy (zpe) 4714.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4714.7 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 CCD/aug-cc-pV(T+d)Z
ABC
4.74169 4.74169 2.80575

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pV(T+d)Z

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 -0.370
H3 1.221 -0.705 -0.370
H4 -1.221 -0.705 -0.370

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.47961.47961.4796
H21.47962.44162.4416
H31.47962.44162.4416
H41.47962.44162.4416

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 111.200 H2 Si1 H4 111.200
H3 Si1 H4 111.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability