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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD/aug-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 QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-871.947942
Energy at 298.15K 
HF Energy-871.483341
Nuclear repulsion energy192.307354
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/aug-cc-pVTZ
ABC
0.30214 0.06651 0.05779

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.912
Si2 0.000 1.934 -0.427
Si3 0.000 -1.934 -0.427
H4 1.204 0.000 1.787
H5 -1.204 0.000 1.787
H6 0.000 3.164 0.404
H7 0.000 -3.164 0.404
H8 1.206 1.945 -1.296
H9 -1.206 1.945 -1.296
H10 -1.206 -1.945 -1.296
H11 1.206 -1.945 -1.296

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35232.35231.48831.48833.20503.20503.17943.17943.17943.1794
Si22.35233.86763.17703.17701.48495.16551.48571.48574.15344.1534
Si32.35233.86763.17703.17705.16551.48494.15344.15341.48571.4857
H41.48833.17703.17702.40723.65753.65753.64514.36934.36933.6451
H51.48833.17703.17702.40723.65753.65754.36933.64513.64514.3693
H63.20501.48495.16553.65753.65756.32892.41412.41415.51765.5176
H73.20505.16551.48493.65753.65756.32895.51765.51762.41412.4141
H83.17941.48574.15343.64514.36932.41415.51762.41124.57633.8896
H93.17941.48574.15344.36933.64512.41415.51762.41123.88964.5763
H103.17944.15341.48574.36933.64515.51762.41414.57633.88962.4112
H113.17944.15341.48573.64514.36935.51762.41413.88964.57632.4112

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.265 S1 S2 H8 109.804
S1 S2 H9 109.804 S1 S3 H7 111.265
S1 S3 H10 109.804 S1 S3 H11 109.804
S2 S1 S3 110.587 S2 S1 H4 109.568
S2 S1 H5 109.568 S3 S1 H4 109.568
S3 S1 H5 109.568 H4 S1 H5 107.939
H6 S2 H8 108.715 H6 S2 H9 108.715
H7 S3 H10 108.715 H7 S3 H11 108.715
H8 S2 H9 108.481 H10 S3 H11 108.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability