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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCD/aug-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 CCD/aug-cc-pCVTZ
 hartrees
Energy at 0K-871.951474
Energy at 298.15K 
HF Energy-871.489791
Nuclear repulsion energy192.512332
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 CCD/aug-cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at CCD/aug-cc-pCVTZ
ABC
0.30290 0.06661 0.05788

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.911
Si2 0.000 1.933 -0.427
Si3 0.000 -1.933 -0.427
H4 1.201 0.000 1.785
H5 -1.201 0.000 1.785
H6 0.000 3.160 0.403
H7 0.000 -3.160 0.403
H8 1.203 1.944 -1.293
H9 -1.203 1.944 -1.293
H10 -1.203 -1.944 -1.293
H11 1.203 -1.944 -1.293

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35072.35071.48521.48523.20053.20053.17583.17583.17583.1758
Si22.35073.86523.17323.17321.48185.15981.48251.48254.15054.1505
Si32.35073.86523.17323.17325.15981.48184.15054.15051.48251.4825
H41.48523.17323.17322.40243.65193.65193.64034.36274.36273.6403
H51.48523.17323.17322.40243.65193.65194.36273.64033.64034.3627
H63.20051.48185.15983.65193.65196.32002.40912.40915.51155.5115
H73.20055.15981.48183.65193.65196.32005.51155.51152.40912.4091
H83.17581.48254.15053.64034.36272.40915.51152.40634.57263.8882
H93.17581.48254.15054.36273.64032.40915.51152.40633.88824.5726
H103.17584.15051.48254.36273.64035.51152.40914.57263.88822.4063
H113.17584.15051.48253.64034.36275.51152.40913.88824.57262.4063

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.225 S1 S2 H8 109.813
S1 S2 H9 109.813 S1 S3 H7 111.225
S1 S3 H10 109.813 S1 S3 H11 109.813
S2 S1 S3 110.601 S2 S1 H4 109.560
S2 S1 H5 109.560 S3 S1 H4 109.560
S3 S1 H5 109.560 H4 S1 H5 107.954
H6 S2 H8 108.718 H6 S2 H9 108.718
H7 S3 H10 108.718 H7 S3 H11 108.718
H8 S2 H9 108.497 H10 S3 H11 108.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability