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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-871.954852
Energy at 298.15K 
HF Energy-871.482261
Nuclear repulsion energy192.258483
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-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVTZ
ABC
0.30169 0.06652 0.05779

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.934 -0.428
Si3 0.000 -1.934 -0.428
H4 1.204 0.000 1.789
H5 -1.204 0.000 1.789
H6 0.000 3.166 0.402
H7 0.000 -3.166 0.402
H8 1.206 1.944 -1.297
H9 -1.206 1.944 -1.297
H10 -1.206 -1.944 -1.297
H11 1.206 -1.944 -1.297

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35272.35271.48911.48913.20733.20733.18053.18053.18053.1805
Si22.35273.86703.17813.17811.48605.16691.48661.48664.15274.1527
Si32.35273.86703.17813.17815.16691.48604.15274.15271.48661.4866
H41.48913.17813.17812.40883.66053.66053.64654.37134.37133.6465
H51.48913.17813.17812.40883.66053.66054.37133.64653.64654.3713
H63.20731.48605.16693.66053.66056.33272.41542.41545.51875.5187
H73.20735.16691.48603.66053.66056.33275.51875.51872.41542.4154
H83.18051.48664.15273.64654.37132.41545.51872.41244.57573.8881
H93.18051.48664.15274.37133.64652.41545.51872.41243.88814.5757
H103.18054.15271.48664.37133.64655.51872.41544.57573.88812.4124
H113.18054.15271.48663.64654.37135.51872.41543.88814.57572.4124

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.330 S1 S2 H8 109.806
S1 S2 H9 109.806 S1 S3 H7 111.330
S1 S3 H10 109.806 S1 S3 H11 109.806
S2 S1 S3 110.533 S2 S1 H4 109.576
S2 S1 H5 109.576 S3 S1 H4 109.576
S3 S1 H5 109.576 H4 S1 H5 107.960
H6 S2 H8 108.689 H6 S2 H9 108.689
H7 S3 H10 108.689 H7 S3 H11 108.689
H8 S2 H9 108.461 H10 S3 H11 108.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability