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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B97D3/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G**
 hartrees
Energy at 0K-873.221020
Energy at 298.15K 
HF Energy-873.221020
Nuclear repulsion energy191.734165
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 B97D3/6-31G**
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 2180 2180 194.07      
2 A1 2167 2167 9.16      
3 A1 2144 2144 84.14      
4 A1 933 933 67.37      
5 A1 908 908 0.54      
6 A1 870 870 176.18      
7 A1 552 552 5.38      
8 A1 379 379 0.58      
9 A1 92 92 1.19      
10 A2 2177 2177 0.00      
11 A2 922 922 0.00      
12 A2 691 691 0.00      
13 A2 406 406 0.00      
14 A2 47i 47i 0.00      
15 B1 2184 2184 320.41      
16 B1 2156 2156 32.10      
17 B1 926 926 68.48      
18 B1 580 580 8.43      
19 B1 302 302 16.68      
20 B1 48 48 0.05      
21 B2 2178 2178 82.55      
22 B2 2161 2161 134.49      
23 B2 926 926 34.13      
24 B2 856 856 295.58      
25 B2 702 702 280.15      
26 B2 454 454 5.10      
27 B2 421 421 15.39      

Unscaled Zero Point Vibrational Energy (zpe) 14133.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14133.9 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 B97D3/6-31G**
ABC
0.30207 0.06606 0.05748

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.909
Si2 0.000 1.940 -0.426
Si3 0.000 -1.940 -0.426
H4 1.208 0.000 1.795
H5 -1.208 0.000 1.795
H6 0.000 3.179 0.409
H7 0.000 -3.179 0.409
H8 1.211 1.956 -1.302
H9 -1.211 1.956 -1.302
H10 -1.211 -1.956 -1.302
H11 1.211 -1.956 -1.302

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35512.35511.49721.49723.21813.21813.19113.19113.19113.1911
Si22.35513.87953.18633.18631.49445.18641.49451.49454.17294.1729
Si32.35513.87953.18633.18635.18641.49444.17294.17291.49451.4945
H41.49723.18633.18632.41523.67203.67203.66254.38914.38913.6625
H51.49723.18633.18632.41523.67203.67204.38913.66253.66254.3891
H63.21811.49445.18643.67203.67206.35802.42652.42655.54665.5466
H73.21815.18641.49443.67203.67206.35805.54665.54662.42652.4265
H83.19111.49454.17293.66254.38912.42655.54662.42214.60173.9127
H93.19111.49454.17294.38913.66252.42655.54662.42213.91274.6017
H103.19114.17291.49454.38913.66255.54662.42654.60173.91272.4221
H113.19114.17291.49453.66254.38915.54662.42653.91274.60172.4221

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.472 S1 S2 H8 109.962
S1 S2 H9 109.962 S1 S3 H7 111.472
S1 S3 H10 109.962 S1 S3 H11 109.962
S2 S1 S3 110.901 S2 S1 H4 109.587
S2 S1 H5 109.587 S3 S1 H4 109.587
S3 S1 H5 109.587 H4 S1 H5 107.526
H6 S2 H8 108.555 H6 S2 H9 108.555
H7 S3 H10 108.555 H7 S3 H11 108.555
H8 S2 H9 108.258 H10 S3 H11 108.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.084      
2 Si 0.227      
3 Si 0.227      
4 H -0.062      
5 H -0.062      
6 H -0.069      
7 H -0.069      
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 0.076 0.076
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.287 0.000 0.000
y 0.000 -46.387 0.000
z 0.000 0.000 -45.981
Traceless
 xyz
x 0.897 0.000 0.000
y 0.000 -0.753 0.000
z 0.000 0.000 -0.143
Polar
3z2-r2-0.287
x2-y21.100
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.457 0.000 0.000
y 0.000 14.965 0.000
z 0.000 0.000 11.043


<r2> (average value of r2) Å2
<r2> 208.537
(<r2>)1/2 14.441