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/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-871.940762
Energy at 298.15K 
HF Energy-871.483689
Nuclear repulsion energy192.497531
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/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP3/daug-cc-pVTZ
ABC
0.30091 0.06681 0.05797

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.916
Si2 0.000 1.930 -0.429
Si3 0.000 -1.930 -0.429
H4 1.203 0.000 1.787
H5 -1.203 0.000 1.787
H6 0.000 3.161 0.397
H7 0.000 -3.161 0.397
H8 1.205 1.935 -1.295
H9 -1.205 1.935 -1.295
H10 -1.205 -1.935 -1.295
H11 1.205 -1.935 -1.295

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35172.35171.48611.48613.20343.20343.17523.17523.17523.1752
Si22.35173.85903.17543.17541.48305.15731.48381.48384.13944.1394
Si32.35173.85903.17543.17545.15731.48304.13944.13941.48381.4838
H41.48613.17543.17542.40703.65703.65703.63944.36404.36403.6394
H51.48613.17543.17542.40703.65703.65704.36403.63943.63944.3640
H63.20341.48305.15733.65703.65706.32232.41232.41235.50315.5031
H73.20345.15731.48303.65703.65706.32235.50315.50312.41232.4123
H83.17521.48384.13943.63944.36402.41235.50312.40944.55843.8696
H93.17521.48384.13944.36403.63942.41235.50312.40943.86964.5584
H103.17524.13941.48384.36403.63945.50312.41234.55843.86962.4094
H113.17524.13941.48383.63944.36405.50312.41233.86964.55842.4094

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.283 S1 S2 H8 109.674
S1 S2 H9 109.674 S1 S3 H7 111.283
S1 S3 H10 109.674 S1 S3 H11 109.674
S2 S1 S3 110.268 S2 S1 H4 109.596
S2 S1 H5 109.596 S3 S1 H4 109.596
S3 S1 H5 109.596 H4 S1 H5 108.154
H6 S2 H8 108.798 H6 S2 H9 108.798
H7 S3 H10 108.798 H7 S3 H11 108.798
H8 S2 H9 108.561 H10 S3 H11 108.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability