return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-872.109645
Energy at 298.15K 
HF Energy-871.481966
Nuclear repulsion energy193.477346
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 MP3=FULL/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/cc-pVTZ
ABC
0.30252 0.06771 0.05868

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.914
Si2 0.000 1.916 -0.428
Si3 0.000 -1.916 -0.428
H4 1.200 0.000 1.782
H5 -1.200 0.000 1.782
H6 0.000 3.147 0.392
H7 0.000 -3.147 0.392
H8 1.200 1.920 -1.292
H9 -1.200 1.920 -1.292
H10 -1.200 -1.920 -1.292
H11 1.200 -1.920 -1.292

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33892.33891.48141.48143.19003.19003.16073.16073.16073.1607
Si22.33893.83243.16153.16151.47855.12901.47901.47904.11144.1114
Si32.33893.83243.16153.16155.12901.47854.11144.11141.47901.4790
H41.48143.16153.16152.40013.64383.64383.62424.34704.34703.6242
H51.48143.16153.16152.40013.64383.64384.34703.62423.62424.3470
H63.19001.47855.12903.64383.64386.29392.40412.40415.47255.4725
H73.19005.12901.47853.64383.64386.29395.47255.47252.40412.4041
H83.16071.47904.11143.62424.34702.40415.47252.40064.52853.8399
H93.16071.47904.11144.34703.62422.40415.47252.40063.83994.5285
H103.16074.11141.47904.34703.62425.47252.40414.52853.83992.4006
H113.16074.11141.47903.62424.34705.47252.40413.83994.52852.4006

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.363 S1 S2 H8 109.700
S1 S2 H9 109.700 S1 S3 H7 111.363
S1 S3 H10 109.700 S1 S3 H11 109.700
S2 S1 S3 110.021 S2 S1 H4 109.646
S2 S1 H5 109.646 S3 S1 H4 109.646
S3 S1 H5 109.646 H4 S1 H5 108.208
H6 S2 H8 108.761 H6 S2 H9 108.761
H7 S3 H10 108.761 H7 S3 H11 108.761
H8 S2 H9 108.498 H10 S3 H11 108.498
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability