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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-871.963725
Energy at 298.15K 
HF Energy-871.483278
Nuclear repulsion energy192.335449
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 QCISD(T)/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/aug-cc-pVTZ
ABC
0.30172 0.06662 0.05787

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.913
Si2 0.000 1.932 -0.428
Si3 0.000 -1.932 -0.428
H4 1.205 0.000 1.788
H5 -1.205 0.000 1.788
H6 0.000 3.164 0.404
H7 0.000 -3.164 0.404
H8 1.207 1.942 -1.296
H9 -1.207 1.942 -1.296
H10 -1.207 -1.942 -1.296
H11 1.207 -1.942 -1.296

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35132.35131.48981.48983.20463.20463.17913.17913.17913.1791
Si22.35133.86413.17733.17731.48655.16351.48711.48714.14954.1495
Si32.35133.86413.17733.17735.16351.48654.14954.14951.48711.4871
H41.48983.17733.17732.41053.65783.65783.64484.37084.37083.6448
H51.48983.17733.17732.41053.65783.65784.37083.64483.64484.3708
H63.20461.48655.16353.65783.65786.32812.41702.41705.51525.5152
H73.20465.16351.48653.65783.65786.32815.51525.51522.41702.4170
H83.17911.48714.14953.64484.37082.41705.51522.41404.57283.8837
H93.17911.48714.14954.37083.64482.41705.51522.41403.88374.5728
H103.17914.14951.48714.37083.64485.51522.41704.57283.88372.4140
H113.17914.14951.48713.64484.37085.51522.41703.88374.57282.4140

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.230 S1 S2 H8 109.776
S1 S2 H9 109.776 S1 S3 H7 111.230
S1 S3 H10 109.776 S1 S3 H11 109.776
S2 S1 S3 110.505 S2 S1 H4 109.573
S2 S1 H5 109.573 S3 S1 H4 109.573
S3 S1 H5 109.573 H4 S1 H5 108.002
H6 S2 H8 108.746 H6 S2 H9 108.746
H7 S3 H10 108.746 H7 S3 H11 108.746
H8 S2 H9 108.513 H10 S3 H11 108.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability