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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3=FULL/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-872.908678
Energy at 298.15K 
HF Energy-871.489579
Nuclear repulsion energy193.391445
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/aug-cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/aug-cc-pCVTZ
ABC
0.30375 0.06744 0.05852

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.911
Si2 0.000 1.920 -0.427
Si3 0.000 -1.920 -0.427
H4 1.198 0.000 1.780
H5 -1.198 0.000 1.780
H6 0.000 3.146 0.396
H7 0.000 -3.146 0.396
H8 1.199 1.926 -1.289
H9 -1.199 1.926 -1.289
H10 -1.199 -1.926 -1.289
H11 1.199 -1.926 -1.289

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34032.34031.48021.48023.18833.18833.16103.16103.16103.1610
Si22.34033.84063.16123.16121.47675.13321.47751.47754.12084.1208
Si32.34033.84063.16123.16125.13321.47674.12084.12081.47751.4775
H41.48023.16123.16122.39643.64023.64023.62394.34534.34533.6239
H51.48023.16123.16122.39643.64023.64024.34533.62393.62394.3453
H63.18831.47675.13323.64023.64026.29302.40182.40185.47865.4786
H73.18835.13321.47673.64023.64026.29305.47865.47862.40182.4018
H83.16101.47754.12083.62394.34532.40185.47862.39894.53873.8530
H93.16101.47754.12084.34533.62392.40185.47862.39893.85304.5387
H103.16104.12081.47754.34533.62395.47862.40184.53873.85302.3989
H113.16104.12081.47753.62394.34535.47862.40183.85304.53872.3989

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.269 S1 S2 H8 109.705
S1 S2 H9 109.705 S1 S3 H7 111.269
S1 S3 H10 109.705 S1 S3 H11 109.705
S2 S1 S3 110.277 S2 S1 H4 109.608
S2 S1 H5 109.608 S3 S1 H4 109.608
S3 S1 H5 109.608 H4 S1 H5 108.096
H6 S2 H8 108.781 H6 S2 H9 108.781
H7 S3 H10 108.781 H7 S3 H11 108.781
H8 S2 H9 108.546 H10 S3 H11 108.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability