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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CID/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-871.783903
Energy at 298.15K 
HF Energy-871.440472
Nuclear repulsion energy191.307910
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/daug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CID/daug-cc-pVDZ
ABC
0.30055 0.06557 0.05704

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.914
Si2 0.000 1.948 -0.429
Si3 0.000 -1.948 -0.429
H4 1.208 0.000 1.789
H5 -1.208 0.000 1.789
H6 0.000 3.176 0.412
H7 0.000 -3.176 0.412
H8 1.209 1.962 -1.298
H9 -1.209 1.962 -1.298
H10 -1.209 -1.962 -1.298
H11 1.209 -1.962 -1.298

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36652.36651.49121.49123.21553.21553.19473.19473.19473.1947
Si22.36653.89683.18953.18951.48835.19311.48901.48904.18464.1846
Si32.36653.89683.18953.18955.19311.48834.18464.18461.48901.4890
H41.49123.18953.18952.41613.66613.66613.65744.38404.38403.6574
H51.49123.18953.18952.41613.66613.66614.38403.65743.65744.3840
H63.21551.48835.19313.66613.66616.35222.42092.42095.54895.5489
H73.21555.19311.48833.66613.66616.35225.54895.54892.42092.4209
H83.19471.48904.18463.65744.38402.42095.54892.41814.60983.9246
H93.19471.48904.18464.38403.65742.42095.54892.41813.92464.6098
H103.19474.18461.48904.38403.65745.54892.42094.60983.92462.4181
H113.19474.18461.48903.65744.38405.54892.42093.92464.60982.4181

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.994 S1 S2 H8 109.811
S1 S2 H9 109.811 S1 S3 H7 110.994
S1 S3 H10 109.811 S1 S3 H11 109.811
S2 S1 S3 110.838 S2 S1 H4 109.436
S2 S1 H5 109.436 S3 S1 H4 109.436
S3 S1 H5 109.436 H4 S1 H5 108.214
H6 S2 H8 108.798 H6 S2 H9 108.798
H7 S3 H10 108.798 H7 S3 H11 108.798
H8 S2 H9 108.579 H10 S3 H11 108.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability