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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: BLYP/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-873.191647
Energy at 298.15K-873.199044
HF Energy-873.191647
Nuclear repulsion energy190.458130
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(2df,p)
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 2159 2148 147.12      
2 A1 2148 2136 1.74      
3 A1 2125 2113 59.78      
4 A1 931 926 62.76      
5 A1 908 903 0.72      
6 A1 870 865 155.79      
7 A1 548 545 4.31      
8 A1 361 359 0.37      
9 A1 95 94 1.03      
10 A2 2159 2148 0.00      
11 A2 922 917 0.00      
12 A2 691 687 0.00      
13 A2 410 408 0.00      
14 A2 68 67 0.00      
15 B1 2164 2152 214.81      
16 B1 2135 2123 29.79      
17 B1 927 921 60.59      
18 B1 578 575 7.73      
19 B1 308 306 13.00      
20 B1 88 87 0.03      
21 B2 2158 2146 39.06      
22 B2 2144 2132 119.92      
23 B2 924 919 27.79      
24 B2 856 851 294.30      
25 B2 702 698 288.02      
26 B2 441 438 7.61      
27 B2 420 418 7.84      

Unscaled Zero Point Vibrational Energy (zpe) 14117.9 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 14040.3 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(2df,p)
ABC
0.30835 0.06401 0.05612

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.894
Si2 0.000 1.972 -0.421
Si3 0.000 -1.972 -0.421
H4 1.205 0.000 1.783
H5 -1.205 0.000 1.783
H6 0.000 3.190 0.445
H7 0.000 -3.190 0.445
H8 1.210 2.017 -1.296
H9 -1.210 2.017 -1.296
H10 -1.210 -2.017 -1.296
H11 1.210 -2.017 -1.296

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.37032.37031.49731.49733.22173.22173.21383.21383.21383.2138
Si22.37033.94423.19343.19341.49435.23441.49391.49394.25984.2598
Si32.37033.94423.19343.19345.23441.49434.25984.25981.49391.4939
H41.49733.19343.19342.40993.66343.66343.68054.40224.40223.6805
H51.49733.19343.19342.40993.66343.66344.40223.68053.68054.4022
H63.22171.49435.23443.66343.66346.38042.42242.42245.62245.6224
H73.22175.23441.49433.66343.66346.38045.62245.62242.42242.4224
H83.21381.49394.25983.68054.40222.42245.62242.42054.70514.0348
H93.21381.49394.25984.40223.68052.42245.62242.42054.03484.7051
H103.21384.25981.49394.40223.68055.62242.42244.70514.03482.4205
H113.21384.25981.49393.68054.40225.62242.42244.03484.70512.4205

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.909 S1 S2 H8 110.487
S1 S2 H9 110.487 S1 S3 H7 110.909
S1 S3 H10 110.487 S1 S3 H11 110.487
S2 S1 S3 112.612 S2 S1 H4 109.226
S2 S1 H5 109.226 S3 S1 H4 109.226
S3 S1 H5 109.226 H4 S1 H5 107.175
H6 S2 H8 108.325 H6 S2 H9 108.325
H7 S3 H10 108.325 H7 S3 H11 108.325
H8 S2 H9 108.221 H10 S3 H11 108.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.062      
2 Si -0.091      
3 Si -0.091      
4 H 0.031      
5 H 0.031      
6 H 0.029      
7 H 0.029      
8 H 0.031      
9 H 0.031      
10 H 0.031      
11 H 0.031      


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 0.071 0.071
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.383 0.000 0.000
y 0.000 -46.702 0.000
z 0.000 0.000 -46.073
Traceless
 xyz
x 1.005 0.000 0.000
y 0.000 -0.974 0.000
z 0.000 0.000 -0.031
Polar
3z2-r2-0.062
x2-y21.319
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.034 0.000 0.000
y 0.000 16.106 0.000
z 0.000 0.000 11.619


<r2> (average value of r2) Å2
<r2> 212.676
(<r2>)1/2 14.583