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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: BLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-873.183200
Energy at 298.15K-873.190619
HF Energy-873.183200
Nuclear repulsion energy190.260280
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 BLYP/6-31G**
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 2168 2152 190.56      
2 A1 2155 2138 2.97      
3 A1 2132 2116 72.39      
4 A1 933 926 67.97      
5 A1 910 903 1.05      
6 A1 872 865 163.74      
7 A1 552 547 5.95      
8 A1 366 363 0.57      
9 A1 97 97 1.17      
10 A2 2168 2151 0.00      
11 A2 923 916 0.00      
12 A2 698 693 0.00      
13 A2 416 413 0.00      
14 A2 64 63 0.00      
15 B1 2173 2156 287.13      
16 B1 2143 2127 35.66      
17 B1 928 920 66.85      
18 B1 582 577 8.83      
19 B1 310 308 15.83      
20 B1 87 86 0.04      
21 B2 2166 2150 53.32      
22 B2 2150 2134 138.82      
23 B2 926 919 29.09      
24 B2 858 852 299.07      
25 B2 710 705 314.14      
26 B2 448 444 7.18      
27 B2 428 424 10.12      

Unscaled Zero Point Vibrational Energy (zpe) 14180.5 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 14071.3 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 BLYP/6-31G**
ABC
0.31140 0.06358 0.05590

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.886
Si2 0.000 1.979 -0.418
Si3 0.000 -1.979 -0.418
H4 1.206 0.000 1.779
H5 -1.206 0.000 1.779
H6 0.000 3.192 0.459
H7 0.000 -3.192 0.459
H8 1.212 2.031 -1.294
H9 -1.212 2.031 -1.294
H10 -1.212 -2.031 -1.294
H11 1.212 -2.031 -1.294

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36982.36981.50041.50043.22103.22103.21683.21683.21683.2168
Si22.36983.95773.19293.19291.49705.24511.49671.49674.27974.2797
Si32.36983.95773.19293.19295.24511.49704.27974.27971.49671.4967
H41.50043.19293.19292.41183.65913.65913.68354.40634.40633.6835
H51.50043.19293.19292.41183.65913.65914.40633.68353.68354.4063
H63.22101.49705.24513.65913.65916.38502.42722.42725.64155.6415
H73.22105.24511.49703.65913.65916.38505.64155.64152.42722.4272
H83.21681.49674.27973.68354.40632.42725.64152.42444.73044.0619
H93.21681.49674.27974.40633.68352.42725.64152.42444.06194.7304
H103.21684.27971.49674.40633.68355.64152.42724.73044.06192.4244
H113.21684.27971.49673.68354.40635.64152.42724.06194.73042.4244

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.784 S1 S2 H8 110.564
S1 S2 H9 110.564 S1 S3 H7 110.784
S1 S3 H10 110.564 S1 S3 H11 110.564
S2 S1 S3 113.238 S2 S1 H4 109.109
S2 S1 H5 109.109 S3 S1 H4 109.109
S3 S1 H5 109.109 H4 S1 H5 106.977
H6 S2 H8 108.336 H6 S2 H9 108.336
H7 S3 H10 108.336 H7 S3 H11 108.336
H8 S2 H9 108.168 H10 S3 H11 108.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.084      
2 Si 0.201      
3 Si 0.201      
4 H -0.057      
5 H -0.057      
6 H -0.062      
7 H -0.062      
8 H -0.062      
9 H -0.062      
10 H -0.062      
11 H -0.062      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.041 0.041
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.454 0.000 0.000
y 0.000 -46.725 0.000
z 0.000 0.000 -46.185
Traceless
 xyz
x 1.001 0.000 0.000
y 0.000 -0.905 0.000
z 0.000 0.000 -0.096
Polar
3z2-r2-0.191
x2-y21.271
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.449 0.000 0.000
y 0.000 15.407 0.000
z 0.000 0.000 11.044


<r2> (average value of r2) Å2
<r2> 213.446
(<r2>)1/2 14.610