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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD(T)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-871.992270
Energy at 298.15K 
HF Energy-871.496021
Nuclear repulsion energy192.843019
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 CCSD(T)/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVQZ
ABC
0.30361 0.06695 0.05817

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.909
Si2 0.000 1.927 -0.426
Si3 0.000 -1.927 -0.426
H4 1.203 0.000 1.782
H5 -1.203 0.000 1.782
H6 0.000 3.155 0.405
H7 0.000 -3.155 0.405
H8 1.204 1.937 -1.293
H9 -1.204 1.937 -1.293
H10 -1.204 -1.937 -1.293
H11 1.204 -1.937 -1.293

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34482.34481.48631.48633.19533.19533.17043.17043.17043.1704
Si22.34483.85443.16843.16841.48305.15011.48371.48374.13944.1394
Si32.34483.85443.16843.16845.15011.48304.13944.13941.48371.4837
H41.48633.16843.16842.40583.64683.64683.63424.35924.35923.6342
H51.48633.16843.16842.40583.64683.64684.35923.63423.63424.3592
H63.19531.48305.15013.64683.64686.31062.41182.41185.50145.5014
H73.19535.15011.48303.64683.64686.31065.50145.50142.41182.4118
H83.17041.48374.13943.63424.35922.41185.50142.40904.56213.8743
H93.17041.48374.13944.35923.63422.41185.50142.40903.87434.5621
H103.17044.13941.48374.35923.63425.50142.41184.56213.87432.4090
H113.17044.13941.48373.63424.35925.50142.41183.87434.56212.4090

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.181 S1 S2 H8 109.759
S1 S2 H9 109.759 S1 S3 H7 111.181
S1 S3 H10 109.759 S1 S3 H11 109.759
S2 S1 S3 110.557 S2 S1 H4 109.546
S2 S1 H5 109.546 S3 S1 H4 109.546
S3 S1 H5 109.546 H4 S1 H5 108.060
H6 S2 H8 108.772 H6 S2 H9 108.772
H7 S3 H10 108.772 H7 S3 H11 108.772
H8 S2 H9 108.546 H10 S3 H11 108.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability