return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-872.930295
Energy at 298.15K 
HF Energy-871.488616
Nuclear repulsion energy193.181409
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)=FULL/cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/cc-pCVTZ
ABC
0.30478 0.06717 0.05836

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.908
Si2 0.000 1.924 -0.425
Si3 0.000 -1.924 -0.425
H4 1.200 0.000 1.781
H5 -1.200 0.000 1.781
H6 0.000 3.152 0.401
H7 0.000 -3.152 0.401
H8 1.201 1.935 -1.291
H9 -1.201 1.935 -1.291
H10 -1.201 -1.935 -1.291
H11 1.201 -1.935 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34062.34061.48361.48363.19243.19243.16583.16583.16583.1658
Si22.34063.84793.16333.16331.48005.14261.48071.48074.13354.1335
Si32.34063.84793.16333.16335.14261.48004.13354.13351.48071.4807
H41.48363.16333.16332.39913.64373.64373.63054.35244.35243.6305
H51.48363.16333.16332.39913.64373.64374.35243.63053.63054.3524
H63.19241.48005.14263.64373.64376.30382.40532.40535.49415.4941
H73.19245.14261.48003.64373.64376.30385.49415.49412.40532.4053
H83.16581.48074.13353.63054.35242.40535.49412.40234.55553.8707
H93.16581.48074.13354.35243.63052.40535.49412.40233.87074.5555
H103.16584.13351.48074.35243.63055.49412.40534.55553.87072.4023
H113.16584.13351.48073.63054.35245.49412.40533.87074.55552.4023

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.351 S1 S2 H8 109.836
S1 S2 H9 109.836 S1 S3 H7 111.351
S1 S3 H10 109.836 S1 S3 H11 109.836
S2 S1 S3 110.571 S2 S1 H4 109.578
S2 S1 H5 109.578 S3 S1 H4 109.578
S3 S1 H5 109.578 H4 S1 H5 107.913
H6 S2 H8 108.664 H6 S2 H9 108.664
H7 S3 H10 108.664 H7 S3 H11 108.664
H8 S2 H9 108.427 H10 S3 H11 108.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability