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All results from a given calculation for SiH(CH3)3 (trimethylsilane)

using model chemistry: MP2/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 1A1
Energy calculated at MP2/cc-pV(T+d)Z
 hartrees
Energy at 0K-409.120489
Energy at 298.15K 
Nuclear repulsion energy175.352448
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-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pV(T+d)Z
ABC
0.17755 0.17755 0.10502

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.382
H2 0.000 0.000 1.866
C3 0.000 1.776 -0.224
C4 1.538 -0.888 -0.224
C5 -1.538 -0.888 -0.224
H6 0.000 1.811 -1.314
H7 1.569 -0.906 -1.314
H8 -1.569 -0.906 -1.314
H9 -0.881 2.313 0.127
H10 0.881 2.313 0.127
H11 2.443 -0.394 0.127
H12 1.563 -1.919 0.127
H13 -1.563 -1.919 0.127
H14 -2.443 -0.394 0.127

Atom - Atom Distances (Å)
  Si1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
Si11.48461.87651.87651.87652.48092.48092.48092.48792.48792.48792.48792.48792.4879
H21.48462.74292.74292.74293.65963.65963.65963.02483.02483.02483.02483.02483.0248
C31.87652.74293.07633.07631.09033.29243.29241.08961.08963.28654.02744.02743.2865
C41.87652.74293.07633.07633.29241.09033.29244.02743.28651.08961.08963.28654.0274
C51.87652.74293.07633.07633.29243.29241.09033.28654.02744.02743.28651.08961.0896
H62.48093.65961.09033.29243.29243.13723.13721.76171.76173.59274.29354.29353.5927
H72.48093.65963.29241.09033.29243.13723.13724.29353.59271.76171.76173.59274.2935
H82.48093.65963.29243.29241.09033.13723.13723.59274.29354.29353.59271.76171.7617
H92.48793.02481.08964.02743.28651.76174.29353.59271.76164.28664.88674.28663.1251
H102.48793.02481.08963.28654.02741.76173.59274.29351.76163.12514.28664.88674.2866
H112.48793.02483.28651.08964.02743.59271.76174.29354.28663.12511.76164.28664.8867
H122.48793.02484.02741.08963.28654.29351.76173.59274.88674.28661.76163.12514.2866
H132.48793.02484.02743.28651.08964.29353.59271.76174.28664.88674.28663.12511.7616
H142.48793.02483.28654.02741.08963.59274.29351.76173.12514.28664.88674.28661.7616

picture of trimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C3 H6 110.679 Si1 C3 H9 111.235
Si1 C3 H10 111.235 Si1 C4 H7 110.679
Si1 C4 H11 111.235 Si1 C4 H12 111.235
Si1 C5 H8 110.679 Si1 C5 H13 111.235
Si1 C5 H14 111.235 H2 Si1 C3 108.830
H2 Si1 C4 108.830 H2 Si1 C5 108.830
C3 Si1 C4 110.105 C3 Si1 C5 110.105
C4 Si1 C5 110.105 H6 C3 H9 107.834
H6 C3 H10 107.834 H7 C4 H11 107.834
H7 C4 H12 107.834 H8 C5 H13 107.834
H8 C5 H14 107.834 H9 C3 H10 107.876
H11 C4 H12 107.876 H13 C5 H14 107.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability