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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP4=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-872.166766
Energy at 298.15K 
HF Energy-871.483077
Nuclear repulsion energy194.092786
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 MP4=FULL/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/daug-cc-pVTZ
ABC
0.29393 0.06944 0.05963

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.934
Si2 0.000 1.890 -0.434
Si3 0.000 -1.890 -0.434
H4 1.199 0.000 1.808
H5 -1.199 0.000 1.808
H6 0.000 3.152 0.341
H7 0.000 -3.152 0.341
H8 1.201 1.867 -1.303
H9 -1.201 1.867 -1.303
H10 -1.201 -1.867 -1.303
H11 1.201 -1.867 -1.303

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33392.33391.48381.48383.20693.20693.15163.15163.15163.1516
Si22.33393.78103.16853.16851.48085.10151.48241.48244.03884.0388
Si32.33393.78103.16853.16855.10151.48084.03884.03881.48241.4824
H41.48383.16853.16852.39903.67713.67713.62784.35014.35013.6278
H51.48383.16853.16852.39903.67713.67714.35013.62783.62784.3501
H63.20691.48085.10153.67713.67716.30342.40812.40815.41575.4157
H73.20695.10151.48083.67713.67716.30345.41575.41572.40812.4081
H83.15161.48244.03883.62784.35012.40815.41572.40194.43903.7331
H93.15161.48244.03884.35013.62782.40815.41572.40193.73314.4390
H103.15164.03881.48244.35013.62785.41572.40814.43903.73312.4019
H113.15164.03881.48243.62784.35015.41572.40813.73314.43902.4019

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 112.494 S1 S2 H8 109.304
S1 S2 H9 109.304 S1 S3 H7 112.494
S1 S3 H10 109.304 S1 S3 H11 109.304
S2 S1 S3 108.192 S2 S1 H4 110.193
S2 S1 H5 110.193 S3 S1 H4 110.193
S3 S1 H5 110.193 H4 S1 H5 107.883
H6 S2 H8 108.715 H6 S2 H9 108.715
H7 S3 H10 108.715 H7 S3 H11 108.715
H8 S2 H9 108.215 H10 S3 H11 108.215
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability