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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD=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 CCSD=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-872.915222
Energy at 298.15K 
HF Energy-871.489616
Nuclear repulsion energy193.254689
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-pCVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pCVTZ
ABC
0.30397 0.06731 0.05843

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.910
Si2 0.000 1.922 -0.426
Si3 0.000 -1.922 -0.426
H4 1.199 0.000 1.781
H5 -1.199 0.000 1.781
H6 0.000 3.150 0.398
H7 0.000 -3.150 0.398
H8 1.201 1.931 -1.291
H9 -1.201 1.931 -1.291
H10 -1.201 -1.931 -1.291
H11 1.201 -1.931 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34082.34081.48231.48233.19103.19103.16403.16403.16403.1640
Si22.34083.84423.16313.16311.47885.13841.47951.47954.12694.1269
Si32.34083.84423.16313.16315.13841.47884.12694.12691.47951.4795
H41.48233.16313.16312.39833.64303.64303.62824.35004.35003.6282
H51.48233.16313.16312.39833.64303.64304.35003.62823.62824.3500
H63.19101.47885.13843.64303.64306.29952.40422.40425.48665.4866
H73.19105.13841.47883.64303.64306.29955.48665.48662.40422.4042
H83.16401.47954.12693.62824.35002.40425.48662.40124.54683.8611
H93.16401.47954.12694.35003.62822.40425.48662.40123.86114.5468
H103.16404.12691.47954.35003.62825.48662.40424.54683.86112.4012
H113.16404.12691.47953.62824.35005.48662.40423.86114.54682.4012

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.314 S1 S2 H8 109.768
S1 S2 H9 109.768 S1 S3 H7 111.314
S1 S3 H10 109.768 S1 S3 H11 109.768
S2 S1 S3 110.392 S2 S1 H4 109.604
S2 S1 H5 109.604 S3 S1 H4 109.604
S3 S1 H5 109.604 H4 S1 H5 107.995
H6 S2 H8 108.724 H6 S2 H9 108.724
H7 S3 H10 108.724 H7 S3 H11 108.724
H8 S2 H9 108.483 H10 S3 H11 108.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability