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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-15.911145
Energy at 298.15K-15.918657
HF Energy-15.757240
Nuclear repulsion energy33.667506
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/CEP-31G
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 2160 2087 248.57      
2 A1 2132 2060 4.42      
3 A1 2119 2048 118.28      
4 A1 941 909 83.47      
5 A1 918 887 0.04      
6 A1 876 846 204.56      
7 A1 571 552 8.11      
8 A1 376 363 0.49      
9 A1 100 97 1.21      
10 A2 2156 2083 0.00      
11 A2 932 900 0.00      
12 A2 715 691 0.00      
13 A2 438 423 0.00      
14 A2 58 56 0.00      
15 B1 2163 2090 439.54      
16 B1 2139 2067 21.53      
17 B1 934 903 91.77      
18 B1 600 579 9.64      
19 B1 320 309 17.95      
20 B1 78 76 0.02      
21 B2 2157 2085 102.32      
22 B2 2126 2054 160.22      
23 B2 934 903 41.47      
24 B2 864 835 313.25      
25 B2 725 701 357.98      
26 B2 465 450 11.89      
27 B2 446 431 13.83      

Unscaled Zero Point Vibrational Energy (zpe) 14221.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13742.4 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/CEP-31G
ABC
0.29816 0.06261 0.05481

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.910
Si2 0.000 1.994 -0.428
Si3 0.000 -1.994 -0.428
H4 1.225 0.000 1.810
H5 -1.225 0.000 1.810
H6 0.000 3.230 0.451
H7 0.000 -3.230 0.451
H8 1.230 2.029 -1.316
H9 -1.230 2.029 -1.316
H10 -1.230 -2.029 -1.316
H11 1.230 -2.029 -1.316

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.40152.40151.52041.52043.26273.26273.25323.25323.25323.2532
Si22.40153.98833.23843.23841.51695.29791.51751.51754.29934.2993
Si32.40153.98833.23843.23845.29791.51694.29934.29931.51751.5175
H41.52043.23843.23842.45093.71263.71263.72634.46274.46273.7263
H51.52043.23843.23842.45093.71263.71264.46273.72633.72634.4627
H63.26271.51695.29793.71263.71266.46062.46572.46575.68255.6825
H73.26275.29791.51693.71263.71266.46065.68255.68252.46572.4657
H83.25321.51754.29933.72634.46272.46575.68252.46044.74494.0572
H93.25321.51754.29934.46273.72632.46575.68252.46044.05724.7449
H103.25324.29931.51754.46273.72635.68252.46574.74494.05722.4604
H113.25324.29931.51753.72634.46275.68252.46574.05724.74492.4604

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.717 S1 S2 H8 110.170
S1 S2 H9 110.170 S1 S3 H7 110.717
S1 S3 H10 110.170 S1 S3 H11 110.170
S2 S1 S3 112.275 S2 S1 H4 109.257
S2 S1 H5 109.257 S3 S1 H4 109.257
S3 S1 H5 109.257 H4 S1 H5 107.417
H6 S2 H8 108.698 H6 S2 H9 108.698
H7 S3 H10 108.698 H7 S3 H11 108.698
H8 S2 H9 108.329 H10 S3 H11 108.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability