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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-872.404344
Energy at 298.15K 
HF Energy-871.473819
Nuclear repulsion energy193.249491
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 QCISD(T)=FULL/Def2TZVPP
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/Def2TZVPP
ABC
0.30494 0.06722 0.05841

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.907
Si2 0.000 1.923 -0.425
Si3 0.000 -1.923 -0.425
H4 1.200 0.000 1.779
H5 -1.200 0.000 1.779
H6 0.000 3.150 0.402
H7 0.000 -3.150 0.402
H8 1.201 1.934 -1.290
H9 -1.201 1.934 -1.290
H10 -1.201 -1.934 -1.290
H11 1.201 -1.934 -1.290

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33992.33991.48301.48303.19013.19013.16443.16443.16443.1644
Si22.33993.84663.16193.16191.47955.14021.48011.48014.13154.1315
Si32.33993.84663.16193.16195.14021.47954.13154.13151.48011.4801
H41.48303.16193.16192.39953.64113.64113.62814.35044.35043.6281
H51.48303.16193.16192.39953.64113.64114.35043.62813.62814.3504
H63.19011.47955.14023.64113.64116.29972.40522.40525.49115.4911
H73.19015.14021.47953.64113.64116.29975.49115.49112.40522.4052
H83.16441.48014.13153.62814.35042.40525.49112.40164.55293.8680
H93.16441.48014.13154.35043.62812.40525.49112.40163.86804.5529
H103.16444.13151.48014.35043.62815.49112.40524.55293.86802.4016
H113.16444.13151.48013.62814.35045.49112.40523.86804.55292.4016

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.282 S1 S2 H8 109.809
S1 S2 H9 109.809 S1 S3 H7 111.282
S1 S3 H10 109.809 S1 S3 H11 109.809
S2 S1 S3 110.564 S2 S1 H4 109.559
S2 S1 H5 109.559 S3 S1 H4 109.559
S3 S1 H5 109.559 H4 S1 H5 107.995
H6 S2 H8 108.718 H6 S2 H9 108.718
H7 S3 H10 108.718 H7 S3 H11 108.718
H8 S2 H9 108.445 H10 S3 H11 108.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability