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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD(T)=FULL/cc-pV(T+d)Z

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)=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-872.299730
Energy at 298.15K 
HF Energy-871.489280
Nuclear repulsion energy194.000695
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)=FULL/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/cc-pV(T+d)Z
ABC
0.30273 0.06831 0.05914

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.913
Si2 0.000 1.907 -0.427
Si3 0.000 -1.907 -0.427
H4 1.200 0.000 1.783
H5 -1.200 0.000 1.783
H6 0.000 3.141 0.387
H7 0.000 -3.141 0.387
H8 1.200 1.909 -1.292
H9 -1.200 1.909 -1.292
H10 -1.200 -1.909 -1.292
H11 1.200 -1.909 -1.292

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33112.33111.48161.48163.18463.18463.15373.15373.15373.1537
Si22.33113.81423.15603.15601.47835.11321.47881.47884.09254.0925
Si32.33113.81423.15603.15605.11321.47834.09254.09251.47881.4788
H41.48163.15603.15602.39923.64033.64033.61904.34214.34213.6190
H51.48163.15603.15602.39923.64033.64034.34213.61903.61904.3421
H63.18461.47835.11323.64033.64036.28162.40332.40335.45505.4550
H73.18465.11321.47833.64033.64036.28165.45505.45502.40332.4033
H83.15371.47884.09253.61904.34212.40335.45502.39954.50913.8177
H93.15371.47884.09254.34213.61902.40335.45502.39953.81774.5091
H103.15374.09251.47884.34213.61905.45502.40334.50913.81772.3995
H113.15374.09251.47883.61904.34215.45502.40333.81774.50912.3995

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.466 S1 S2 H8 109.706
S1 S2 H9 109.706 S1 S3 H7 111.466
S1 S3 H10 109.706 S1 S3 H11 109.706
S2 S1 S3 109.789 S2 S1 H4 109.724
S2 S1 H5 109.724 S3 S1 H4 109.724
S3 S1 H5 109.724 H4 S1 H5 108.131
H6 S2 H8 108.728 H6 S2 H9 108.728
H7 S3 H10 108.728 H7 S3 H11 108.728
H8 S2 H9 108.445 H10 S3 H11 108.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability