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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-861.623582
Energy at 298.15K-861.631905
HF Energy-861.500060
Nuclear repulsion energy199.052120
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=FULL/STO-3G
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 2791 2481 32.66      
2 A1 2738 2434 14.50      
3 A1 2736 2432 7.38      
4 A1 1198 1065 131.41      
5 A1 1185 1054 0.52      
6 A1 1126 1001 244.13      
7 A1 708 630 20.82      
8 A1 509 453 3.91      
9 A1 141 126 2.94      
10 A2 2790 2480 0.00      
11 A2 1189 1057 0.00      
12 A2 902 802 0.00      
13 A2 589 523 0.00      
14 A2 73 65 0.00      
15 B1 2791 2481 54.21      
16 B1 2771 2463 15.30      
17 B1 1190 1058 120.70      
18 B1 737 655 21.75      
19 B1 441 392 43.01      
20 B1 83 74 0.03      
21 B2 2791 2481 13.18      
22 B2 2737 2433 18.53      
23 B2 1191 1059 37.81      
24 B2 1110 987 375.19      
25 B2 929 826 427.93      
26 B2 630 560 8.62      
27 B2 602 535 31.72      

Unscaled Zero Point Vibrational Energy (zpe) 18339.0 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 16301.6 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=FULL/STO-3G
ABC
0.34640 0.06934 0.06117

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.834
Si2 0.000 1.893 -0.393
Si3 0.000 -1.893 -0.393
H4 1.152 0.000 1.700
H5 -1.152 0.000 1.700
H6 0.000 3.061 0.446
H7 0.000 -3.061 0.446
H8 1.160 1.964 -1.241
H9 -1.160 1.964 -1.241
H10 -1.160 -1.964 -1.241
H11 1.160 -1.964 -1.241

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.25652.25651.44091.44093.08603.08603.08443.08443.08443.0844
Si22.25653.78663.04863.04861.43865.02551.43891.43894.11674.1167
Si32.25653.78663.04863.04865.02551.43864.11674.11671.43891.4389
H41.44093.04863.04862.30353.50303.50303.53734.22584.22583.5373
H51.44093.04863.04862.30353.50303.50304.22583.53733.53734.2258
H63.08601.43865.02553.50303.50306.12302.32352.32355.42725.4272
H73.08605.02551.43863.50303.50306.12305.42725.42722.32352.3235
H83.08441.43894.11673.53734.22582.32355.42722.32034.56283.9288
H93.08441.43894.11674.22583.53732.32355.42722.32033.92884.5628
H103.08444.11671.43894.22583.53735.42722.32354.56283.92882.3203
H113.08444.11671.43893.53734.22585.42722.32353.92884.56282.3203

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.333 S1 S2 H8 111.232
S1 S2 H9 111.232 S1 S3 H7 111.333
S1 S3 H10 111.232 S1 S3 H11 111.232
S2 S1 S3 114.082 S2 S1 H4 109.082
S2 S1 H5 109.082 S3 S1 H4 109.082
S3 S1 H5 109.082 H4 S1 H5 106.129
H6 S2 H8 107.696 H6 S2 H9 107.696
H7 S3 H10 107.696 H7 S3 H11 107.696
H8 S2 H9 107.465 H10 S3 H11 107.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability