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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-873.293654
Energy at 298.15K-873.300940
HF Energy-873.293654
Nuclear repulsion energy191.760879
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 B97D3/6-311G**
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 2170 2139 152.45      
2 A1 2157 2126 10.15      
3 A1 2137 2106 72.39      
4 A1 931 918 67.85      
5 A1 905 892 0.80      
6 A1 869 856 190.82      
7 A1 553 545 6.11      
8 A1 372 367 0.61      
9 A1 93 92 1.43      
10 A2 2167 2136 0.00      
11 A2 922 909 0.00      
12 A2 689 679 0.00      
13 A2 407 401 0.00      
14 A2 16 16 0.00      
15 B1 2173 2142 256.69      
16 B1 2149 2118 22.72      
17 B1 927 914 71.26      
18 B1 581 573 10.17      
19 B1 303 298 20.94      
20 B1 68 68 0.04      
21 B2 2168 2137 73.37      
22 B2 2152 2121 112.47      
23 B2 924 911 38.62      
24 B2 855 843 305.35      
25 B2 699 689 277.81      
26 B2 446 440 9.17      
27 B2 420 414 14.54      

Unscaled Zero Point Vibrational Energy (zpe) 14126.7 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 13924.7 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 B97D3/6-311G**
ABC
0.29915 0.06637 0.05762

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.916
Si2 0.000 1.935 -0.429
Si3 0.000 -1.935 -0.429
H4 1.211 0.000 1.797
H5 -1.211 0.000 1.797
H6 0.000 3.178 0.402
H7 0.000 -3.178 0.402
H8 1.212 1.943 -1.303
H9 -1.212 1.943 -1.303
H10 -1.212 -1.943 -1.303
H11 1.212 -1.943 -1.303

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35712.35711.49691.49693.21903.21903.18903.18903.18903.1890
Si22.35713.87043.18833.18831.49445.17981.49451.49454.15594.1559
Si32.35713.87043.18833.18835.17981.49444.15594.15591.49451.4945
H41.49693.18833.18832.42163.67553.67553.65814.38794.38793.6581
H51.49693.18833.18832.42163.67553.67554.38793.65813.65814.3879
H63.21901.49445.17983.67553.67556.35502.42892.42895.53095.5309
H73.21905.17981.49443.67553.67556.35505.53095.53092.42892.4289
H83.18901.49454.15593.65814.38792.42895.53092.42484.57993.8854
H93.18901.49454.15594.38793.65812.42895.53092.42483.88544.5799
H103.18904.15591.49454.38793.65815.53092.42894.57993.88542.4248
H113.18904.15591.49453.65814.38795.53092.42893.88544.57992.4248

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.419 S1 S2 H8 109.749
S1 S2 H9 109.749 S1 S3 H7 111.419
S1 S3 H10 109.749 S1 S3 H11 109.749
S2 S1 S3 110.375 S2 S1 H4 109.614
S2 S1 H5 109.614 S3 S1 H4 109.614
S3 S1 H5 109.614 H4 S1 H5 107.971
H6 S2 H8 108.712 H6 S2 H9 108.712
H7 S3 H10 108.712 H7 S3 H11 108.712
H8 S2 H9 108.438 H10 S3 H11 108.438
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.121      
2 Si 0.306      
3 Si 0.306      
4 H -0.078      
5 H -0.078      
6 H -0.091      
7 H -0.091      
8 H -0.099      
9 H -0.099      
10 H -0.099      
11 H -0.099      


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 0.090 0.090
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.148 0.000 0.000
y 0.000 -47.099 0.000
z 0.000 0.000 -46.794
Traceless
 xyz
x 0.799 0.000 0.000
y 0.000 -0.628 0.000
z 0.000 0.000 -0.171
Polar
3z2-r2-0.342
x2-y20.951
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.060 0.000 0.000
y 0.000 16.080 0.000
z 0.000 0.000 12.324


<r2> (average value of r2) Å2
<r2> 208.602
(<r2>)1/2 14.443