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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD=FULL/cc-pCVTZ

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=FULL/cc-pCVTZ
 hartrees
Energy at 0K-872.906324
Energy at 298.15K 
HF Energy-871.488651
Nuclear repulsion energy193.130299
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=FULL/cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/cc-pCVTZ
ABC
0.30654 0.06690 0.05822

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.904
Si2 0.000 1.928 -0.424
Si3 0.000 -1.928 -0.424
H4 1.198 0.000 1.776
H5 -1.198 0.000 1.776
H6 0.000 3.151 0.407
H7 0.000 -3.151 0.407
H8 1.200 1.944 -1.289
H9 -1.200 1.944 -1.289
H10 -1.200 -1.944 -1.289
H11 1.200 -1.944 -1.289

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34112.34111.48181.48183.18963.18963.16663.16663.16663.1666
Si22.34113.85633.16123.16121.47855.14641.47911.47914.14534.1453
Si32.34113.85633.16123.16125.14641.47854.14534.14531.47911.4791
H41.48183.16123.16122.39573.63813.63813.62964.35014.35013.6296
H51.48183.16123.16122.39573.63813.63814.35013.62963.62964.3501
H63.18961.47855.14643.63813.63816.30142.40252.40255.50235.5023
H73.18965.14641.47853.63813.63816.30145.50235.50232.40252.4025
H83.16661.47914.14533.62964.35012.40255.50232.39984.56953.8886
H93.16661.47914.14534.35013.62962.40255.50232.39983.88864.5695
H103.16664.14531.47914.35013.62965.50232.40254.56953.88862.3998
H113.16664.14531.47913.62964.35015.50232.40253.88864.56952.3998

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 109.913
S1 S2 H9 109.913 S1 S3 H7 111.230
S1 S3 H10 109.913 S1 S3 H11 109.913
S2 S1 S3 110.891 S2 S1 H4 109.505
S2 S1 H5 109.505 S3 S1 H4 109.505
S3 S1 H5 109.505 H4 S1 H5 107.872
H6 S2 H8 108.645 H6 S2 H9 108.645
H7 S3 H10 108.645 H7 S3 H11 108.645
H8 S2 H9 108.432 H10 S3 H11 108.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability