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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCD/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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-871.944491
Energy at 298.15K 
HF Energy-871.483374
Nuclear repulsion energy192.252293
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 CCD/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCD/aug-cc-pVTZ
ABC
0.30216 0.06643 0.05773

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.935 -0.428
Si3 0.000 -1.935 -0.428
H4 1.203 0.000 1.787
H5 -1.203 0.000 1.787
H6 0.000 3.164 0.405
H7 0.000 -3.164 0.405
H8 1.205 1.946 -1.295
H9 -1.205 1.946 -1.295
H10 -1.205 -1.946 -1.295
H11 1.205 -1.946 -1.295

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35362.35361.48751.48753.20453.20453.17983.17983.17983.1798
Si22.35363.87043.17733.17731.48425.16681.48501.48504.15584.1558
Si32.35363.87043.17733.17735.16681.48424.15584.15581.48501.4850
H41.48753.17733.17732.40663.65633.65633.64464.36864.36863.6446
H51.48753.17733.17732.40663.65633.65634.36863.64463.64464.3686
H63.20451.48425.16683.65633.65636.32822.41352.41355.51895.5189
H73.20455.16681.48423.65633.65636.32825.51895.51892.41352.4135
H83.17981.48504.15583.64464.36862.41355.51892.41074.57863.8926
H93.17981.48504.15584.36863.64462.41355.51892.41073.89264.5786
H103.17984.15581.48504.36863.64465.51892.41354.57863.89262.4107
H113.17984.15581.48503.64464.36865.51892.41353.89264.57862.4107

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.199 S1 S2 H8 109.789
S1 S2 H9 109.789 S1 S3 H7 111.199
S1 S3 H10 109.789 S1 S3 H11 109.789
S2 S1 S3 110.618 S2 S1 H4 109.549
S2 S1 H5 109.549 S3 S1 H4 109.549
S3 S1 H5 109.549 H4 S1 H5 107.983
H6 S2 H8 108.745 H6 S2 H9 108.745
H7 S3 H10 108.745 H7 S3 H11 108.745
H8 S2 H9 108.520 H10 S3 H11 108.520
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability