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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-871.781961
Energy at 298.15K-871.789772
HF Energy-871.400605
Nuclear repulsion energy193.180678
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/6-31+G**
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 2329 2170 172.34      
2 A1 2317 2158 27.48      
3 A1 2293 2137 100.09      
4 A1 995 927 84.88      
5 A1 970 904 18.68      
6 A1 938 873 221.61      
7 A1 591 551 10.23      
8 A1 404 377 0.97      
9 A1 102 95 2.11      
10 A2 2324 2165 0.00      
11 A2 985 917 0.00      
12 A2 733 683 0.00      
13 A2 430 400 0.00      
14 A2 84 78 0.00      
15 B1 2329 2170 307.42      
16 B1 2305 2147 43.50      
17 B1 989 921 99.46      
18 B1 624 582 12.15      
19 B1 323 301 31.63      
20 B1 103 96 0.07      
21 B2 2328 2168 102.86      
22 B2 2311 2153 118.53      
23 B2 985 918 40.03      
24 B2 928 865 374.97      
25 B2 760 708 351.11      
26 B2 487 454 5.58      
27 B2 454 423 29.53      

Unscaled Zero Point Vibrational Energy (zpe) 15210.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 14169.7 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/6-31+G**
ABC
0.31491 0.06611 0.05789

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.886
Si2 0.000 1.941 -0.417
Si3 0.000 -1.941 -0.417
H4 1.195 0.000 1.757
H5 -1.195 0.000 1.757
H6 0.000 3.147 0.433
H7 0.000 -3.147 0.433
H8 1.198 1.968 -1.279
H9 -1.198 1.968 -1.279
H10 -1.198 -1.968 -1.279
H11 1.198 -1.968 -1.279

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33762.33761.47901.47903.17903.17903.16123.16123.16123.1612
Si22.33763.88173.14973.14971.47525.15801.47591.47594.17814.1781
Si32.33763.88173.14973.14975.15801.47524.17814.17811.47591.4759
H41.47903.14973.14972.39093.61703.61703.61754.33764.33763.6175
H51.47903.14973.14972.39093.61703.61704.33763.61753.61754.3376
H63.17901.47525.15803.61703.61706.29322.39872.39875.52495.5249
H73.17905.15801.47523.61703.61706.29325.52495.52492.39872.3987
H83.16121.47594.17813.61754.33762.39875.52492.39574.60783.9360
H93.16121.47594.17814.33763.61752.39875.52492.39573.93604.6078
H103.16124.17811.47594.33763.61755.52492.39874.60783.93602.3957
H113.16124.17811.47593.61754.33765.52492.39873.93604.60782.3957

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.949 S1 S2 H8 109.921
S1 S2 H9 109.921 S1 S3 H7 110.949
S1 S3 H10 109.921 S1 S3 H11 109.921
S2 S1 S3 112.256 S2 S1 H4 109.157
S2 S1 H5 109.157 S3 S1 H4 109.157
S3 S1 H5 109.157 H4 S1 H5 107.859
H6 S2 H8 108.746 H6 S2 H9 108.746
H7 S3 H10 108.746 H7 S3 H11 108.746
H8 S2 H9 108.506 H10 S3 H11 108.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability