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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-867.028813
Energy at 298.15K-867.036320
HF Energy-866.798630
Nuclear repulsion energy189.293003
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/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2179 2179 127.88      
2 A1 2167 2167 4.84      
3 A1 2155 2155 75.85      
4 A1 944 944 79.25      
5 A1 914 914 0.02      
6 A1 876 876 210.86      
7 A1 564 564 9.67      
8 A1 355 355 0.17      
9 A1 101 101 1.37      
10 A2 2176 2176 0.00      
11 A2 936 936 0.00      
12 A2 717 717 0.00      
13 A2 434 434 0.00      
14 A2 81 81 0.00      
15 B1 2181 2181 230.86      
16 B1 2169 2169 0.86      
17 B1 940 940 87.09      
18 B1 592 592 11.23      
19 B1 298 298 20.16      
20 B1 94 94 0.00      
21 B2 2178 2178 62.78      
22 B2 2162 2162 108.21      
23 B2 938 938 38.92      
24 B2 866 866 318.46      
25 B2 712 712 291.37      
26 B2 450 450 25.66      
27 B2 414 414 1.45      

Unscaled Zero Point Vibrational Energy (zpe) 14295.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14295.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/3-21G
ABC
0.28611 0.06501 0.05617

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.945
Si2 0.000 1.957 -0.441
Si3 0.000 -1.957 -0.441
H4 1.228 0.000 1.818
H5 -1.228 0.000 1.818
H6 0.000 3.214 0.386
H7 0.000 -3.214 0.386
H8 1.223 1.938 -1.319
H9 -1.223 1.938 -1.319
H10 -1.223 -1.938 -1.319
H11 1.223 -1.938 -1.319

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.39832.39831.50681.50683.26263.26263.22163.22163.22163.2216
Si22.39833.91393.23143.23141.50505.23701.50531.50534.17594.1759
Si32.39833.91393.23143.23145.23701.50504.17594.17591.50531.5053
H41.50683.23143.23142.45643.72703.72703.68764.42784.42783.6876
H51.50683.23143.23142.45643.72703.72704.42783.68763.68764.4278
H63.26261.50505.23703.72703.72706.42862.45572.45575.56345.5634
H73.26265.23701.50503.72703.72706.42865.56345.56342.45572.4557
H83.22161.50534.17593.68764.42782.45575.56342.44544.58343.8765
H93.22161.50534.17594.42783.68762.45575.56342.44543.87654.5834
H103.22164.17591.50534.42783.68765.56342.45574.58343.87652.4454
H113.22164.17591.50533.68764.42785.56342.45573.87654.58342.4454

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.346 S1 S2 H8 109.087
S1 S2 H9 109.087 S1 S3 H7 111.346
S1 S3 H10 109.087 S1 S3 H11 109.087
S2 S1 S3 109.371 S2 S1 H4 109.565
S2 S1 H5 109.565 S3 S1 H4 109.565
S3 S1 H5 109.565 H4 S1 H5 109.197
H6 S2 H8 109.324 H6 S2 H9 109.324
H7 S3 H10 109.324 H7 S3 H11 109.324
H8 S2 H9 108.628 H10 S3 H11 108.628
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability