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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-871.750458
Energy at 298.15K-871.758178
HF Energy-871.436657
Nuclear repulsion energy191.574262
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 MP2/cc-pVDZ
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 2275 2167 129.53      
2 A1 2263 2155 17.54      
3 A1 2246 2140 69.24      
4 A1 976 930 80.76      
5 A1 950 905 0.74      
6 A1 911 868 205.17      
7 A1 577 550 6.49      
8 A1 393 375 0.48      
9 A1 97 93 1.45      
10 A2 2271 2164 0.00      
11 A2 968 922 0.00      
12 A2 723 688 0.00      
13 A2 426 405 0.00      
14 A2 88 83 0.00      
15 B1 2276 2168 230.51      
16 B1 2257 2150 19.16      
17 B1 973 926 83.14      
18 B1 607 578 9.95      
19 B1 317 302 21.00      
20 B1 104 99 0.04      
21 B2 2274 2166 75.88      
22 B2 2259 2151 97.52      
23 B2 969 923 41.11      
24 B2 897 854 340.50      
25 B2 729 695 279.66      
26 B2 471 449 8.17      
27 B2 442 421 18.86      

Unscaled Zero Point Vibrational Energy (zpe) 14869.0 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 14162.8 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 MP2/cc-pVDZ
ABC
0.29954 0.06601 0.05735

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.916
Si2 0.000 1.941 -0.430
Si3 0.000 -1.941 -0.430
H4 1.209 0.000 1.792
H5 -1.209 0.000 1.792
H6 0.000 3.175 0.405
H7 0.000 -3.175 0.405
H8 1.210 1.949 -1.299
H9 -1.210 1.949 -1.299
H10 -1.210 -1.949 -1.299
H11 1.210 -1.949 -1.299

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36242.36241.49291.49293.21633.21633.18923.18923.18923.1892
Si22.36243.88293.18873.18871.48995.18451.49031.49034.16574.1657
Si32.36243.88293.18873.18875.18451.48994.16574.16571.49031.4903
H41.49293.18873.18872.41783.67003.67003.65444.38264.38263.6544
H51.49293.18873.18872.41783.67003.67004.38263.65443.65444.3826
H63.21631.48995.18453.67003.67006.35092.42392.42395.53415.5341
H73.21635.18451.48993.67003.67006.35095.53415.53412.42392.4239
H83.18921.49034.16573.65444.38262.42395.53412.42064.58773.8972
H93.18921.49034.16574.38263.65442.42395.53412.42063.89724.5877
H103.18924.16571.49034.38263.65445.53412.42394.58773.89722.4206
H113.18924.16571.49033.65444.38265.53412.42393.89724.58772.4206

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.184 S1 S2 H8 109.659
S1 S2 H9 109.659 S1 S3 H7 111.184
S1 S3 H10 109.659 S1 S3 H11 109.659
S2 S1 S3 110.531 S2 S1 H4 109.530
S2 S1 H5 109.530 S3 S1 H4 109.530
S3 S1 H5 109.530 H4 S1 H5 108.150
H6 S2 H8 108.844 H6 S2 H9 108.844
H7 S3 H10 108.844 H7 S3 H11 108.844
H8 S2 H9 108.602 H10 S3 H11 108.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability