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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CID/aug-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 CID/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-871.884294
Energy at 298.15K 
HF Energy-871.490740
Nuclear repulsion energy192.718060
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 CID/aug-cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at CID/aug-cc-pV(T+d)Z
ABC
0.30718 0.06629 0.05776

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.903
Si2 0.000 1.938 -0.424
Si3 0.000 -1.938 -0.424
H4 1.196 0.000 1.773
H5 -1.196 0.000 1.773
H6 0.000 3.152 0.414
H7 0.000 -3.152 0.414
H8 1.198 1.957 -1.286
H9 -1.198 1.957 -1.286
H10 -1.198 -1.957 -1.286
H11 1.198 -1.957 -1.286

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34882.34881.47881.47883.18993.18993.17143.17143.17143.1714
Si22.34883.87613.16413.16411.47565.15891.47621.47624.16564.1656
Si32.34883.87613.16413.16415.15891.47564.16564.16561.47621.4762
H41.47883.16413.16412.39223.63483.63483.63114.34954.34953.6311
H51.47883.16413.16412.39223.63483.63484.34953.63113.63114.3495
H63.18991.47565.15893.63483.63486.30462.39902.39905.51685.5168
H73.18995.15891.47563.63483.63486.30465.51685.51682.39902.3990
H83.17141.47624.16563.63114.34952.39905.51682.39654.58993.9145
H93.17141.47624.16564.34953.63112.39905.51682.39653.91454.5899
H103.17144.16561.47624.34953.63115.51682.39904.58993.91452.3965
H113.17144.16561.47623.63114.34955.51682.39903.91454.58992.3965

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.978 S1 S2 H8 109.914
S1 S2 H9 109.914 S1 S3 H7 110.978
S1 S3 H10 109.914 S1 S3 H11 109.914
S2 S1 S3 111.203 S2 S1 H4 109.402
S2 S1 H5 109.402 S3 S1 H4 109.402
S3 S1 H5 109.402 H4 S1 H5 107.968
H6 S2 H8 108.726 H6 S2 H9 108.726
H7 S3 H10 108.726 H7 S3 H11 108.726
H8 S2 H9 108.530 H10 S3 H11 108.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability