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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B1B95/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/TZVP
 hartrees
Energy at 0K-873.340192
Energy at 298.15K-873.347582
HF Energy-873.340192
Nuclear repulsion energy192.723930
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 B1B95/TZVP
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 2225 2129 152.48      
2 A1 2214 2119 6.37      
3 A1 2195 2101 64.74      
4 A1 945 905 74.44      
5 A1 919 879 0.00      
6 A1 875 837 179.18      
7 A1 557 533 6.03      
8 A1 387 370 0.74      
9 A1 92 88 1.49      
10 A2 2223 2127 0.00      
11 A2 934 894 0.00      
12 A2 700 670 0.00      
13 A2 406 389 0.00      
14 A2 39 37 0.00      
15 B1 2228 2132 237.83      
16 B1 2205 2110 22.17      
17 B1 939 899 70.73      
18 B1 584 559 10.47      
19 B1 302 289 20.17      
20 B1 66 63 0.13      
21 B2 2223 2127 58.52      
22 B2 2210 2114 113.42      
23 B2 939 898 32.44      
24 B2 861 824 309.54      
25 B2 702 671 290.24      
26 B2 466 446 4.56      
27 B2 424 406 22.93      

Unscaled Zero Point Vibrational Energy (zpe) 14428.7 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 13806.9 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 B1B95/TZVP
ABC
0.31142 0.06617 0.05787

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.890
Si2 0.000 1.939 -0.419
Si3 0.000 -1.939 -0.419
H4 1.204 0.000 1.769
H5 -1.204 0.000 1.769
H6 0.000 3.154 0.438
H7 0.000 -3.154 0.438
H8 1.207 1.970 -1.288
H9 -1.207 1.970 -1.288
H10 -1.207 -1.970 -1.288
H11 1.207 -1.970 -1.288

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33892.33891.49051.49053.18673.18673.17493.17493.17493.1749
Si22.33893.87723.16113.16111.48765.16471.48761.48764.18204.1820
Si32.33893.87723.16113.16115.16471.48764.18204.18201.48761.4876
H41.49053.16113.16112.40743.62913.62913.63654.36294.36293.6365
H51.49053.16113.16112.40743.62913.62914.36293.63653.63654.3629
H63.18671.48765.16473.62913.62916.30902.41642.41645.54055.5405
H73.18675.16471.48763.62913.62916.30905.54055.54052.41642.4164
H83.17491.48764.18203.63654.36292.41645.54052.41384.62073.9401
H93.17491.48764.18204.36293.63652.41645.54052.41383.94014.6207
H103.17494.18201.48764.36293.63655.54052.41644.62073.94012.4138
H113.17494.18201.48763.63654.36295.54052.41643.94014.62072.4138

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.802 S1 S2 H8 110.144
S1 S2 H9 110.144 S1 S3 H7 110.802
S1 S3 H10 110.144 S1 S3 H11 110.144
S2 S1 S3 111.959 S2 S1 H4 109.266
S2 S1 H5 109.266 S3 S1 H4 109.266
S3 S1 H5 109.266 H4 S1 H5 107.724
H6 S2 H8 108.620 H6 S2 H9 108.620
H7 S3 H10 108.620 H7 S3 H11 108.620
H8 S2 H9 108.451 H10 S3 H11 108.451
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.071      
2 Si 0.218      
3 Si 0.218      
4 H -0.052      
5 H -0.052      
6 H -0.064      
7 H -0.064      
8 H -0.069      
9 H -0.069      
10 H -0.069      
11 H -0.069      


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 0.050 0.050
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.743 0.000 0.000
y 0.000 -46.839 0.000
z 0.000 0.000 -46.441
Traceless
 xyz
x 0.897 0.000 0.000
y 0.000 -0.747 0.000
z 0.000 0.000 -0.150
Polar
3z2-r2-0.301
x2-y21.096
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.859 0.000 0.000
y 0.000 15.751 0.000
z 0.000 0.000 12.032


<r2> (average value of r2) Å2
<r2> 207.594
(<r2>)1/2 14.408