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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD=FULL/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-872.302408
Energy at 298.15K 
HF Energy-871.490266
Nuclear repulsion energy193.955942
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 CCSD=FULL/aug-cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pV(T+d)Z
ABC
0.30571 0.06792 0.05895

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.907
Si2 0.000 1.913 -0.425
Si3 0.000 -1.913 -0.425
H4 1.196 0.000 1.777
H5 -1.196 0.000 1.777
H6 0.000 3.140 0.397
H7 0.000 -3.140 0.397
H8 1.199 1.918 -1.289
H9 -1.199 1.918 -1.289
H10 -1.199 -1.918 -1.289
H11 1.199 -1.918 -1.289

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33082.33081.47941.47943.18133.18133.15233.15233.15233.1523
Si22.33083.82633.15273.15271.47685.11981.47771.47774.10664.1066
Si32.33083.82633.15273.15275.11981.47684.10664.10661.47771.4777
H41.47943.15273.15272.39243.63283.63283.61664.33774.33773.6166
H51.47943.15273.15272.39243.63283.63284.33773.61663.61664.3377
H63.18131.47685.11983.63283.63286.28052.40242.40245.46515.4651
H73.18135.11981.47683.63283.63286.28055.46515.46512.40242.4024
H83.15231.47774.10663.61664.33772.40245.46512.39754.52423.8367
H93.15231.47774.10664.33773.61662.40245.46512.39753.83674.5242
H103.15234.10661.47774.33773.61665.46512.40244.52423.83672.3975
H113.15234.10661.47773.61664.33775.46512.40243.83674.52422.3975

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.358 S1 S2 H8 109.687
S1 S2 H9 109.687 S1 S3 H7 111.358
S1 S3 H10 109.687 S1 S3 H11 109.687
S2 S1 S3 110.330 S2 S1 H4 109.639
S2 S1 H5 109.639 S3 S1 H4 109.639
S3 S1 H5 109.639 H4 S1 H5 107.914
H6 S2 H8 108.810 H6 S2 H9 108.810
H7 S3 H10 108.810 H7 S3 H11 108.810
H8 S2 H9 108.432 H10 S3 H11 108.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability