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All results from a given calculation for CH3SiH3 (methyl silane)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.006756
HF Energy-0.006756
Nuclear repulsion energy27.717034
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
1.86445 0.36640 0.36640

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.233
Si2 0.000 0.000 0.631
H3 0.000 -1.018 -1.636
H4 -0.881 0.509 -1.636
H5 0.881 0.509 -1.636
H6 0.000 1.398 1.157
H7 -1.211 -0.699 1.157
H8 1.211 -0.699 1.157

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.86421.09471.09471.09472.76902.76902.7690
Si21.86422.48532.48532.48531.49381.49381.4938
H31.09472.48531.76271.76273.69303.06103.0610
H41.09472.48531.76271.76273.06103.06103.6930
H51.09472.48531.76271.76273.06103.69303.0610
H62.76901.49383.69303.06103.06102.42162.4216
H72.76901.49383.06103.06103.69302.42162.4216
H82.76901.49383.06103.69303.06102.42162.4216

picture of methyl silane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H6 110.614 C1 Si2 H7 110.614
C1 Si2 H8 110.614 Si2 C1 H3 111.611
Si2 C1 H4 111.611 Si2 C1 H5 111.611
H3 C1 H4 107.249 H3 C1 H5 107.249
H4 C1 H5 107.249 H6 Si2 H7 108.305
H6 Si2 H8 108.305 H7 Si2 H8 108.305
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability