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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B97D3/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-873.318498
Energy at 298.15K 
HF Energy-873.318498
Nuclear repulsion energy192.250165
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/aug-cc-pVQZ
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 2167 2167 152.53      
2 A1 2160 2160 6.42      
3 A1 2136 2136 66.22      
4 A1 932 932 64.70      
5 A1 906 906 0.57      
6 A1 869 869 175.46      
7 A1 550 550 4.81      
8 A1 374 374 0.49      
9 A1 91 91 1.23      
10 A2 2164 2164 0.00      
11 A2 923 923 0.00      
12 A2 688 688 0.00      
13 A2 402 402 0.00      
14 A2 5i 5i 0.00      
15 B1 2170 2170 240.77      
16 B1 2145 2145 24.91      
17 B1 928 928 66.02      
18 B1 578 578 8.68      
19 B1 299 299 17.06      
20 B1 67 67 0.03      
21 B2 2165 2165 69.52      
22 B2 2155 2155 113.10      
23 B2 925 925 36.34      
24 B2 855 855 301.01      
25 B2 695 695 259.77      
26 B2 447 447 7.40      
27 B2 416 416 14.15      

Unscaled Zero Point Vibrational Energy (zpe) 14100.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14100.5 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/aug-cc-pVQZ
ABC
0.30055 0.06669 0.05789

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.915
Si2 0.000 1.931 -0.428
Si3 0.000 -1.931 -0.428
H4 1.207 0.000 1.792
H5 -1.207 0.000 1.792
H6 0.000 3.170 0.398
H7 0.000 -3.170 0.398
H8 1.208 1.938 -1.299
H9 -1.208 1.938 -1.299
H10 -1.208 -1.938 -1.299
H11 1.208 -1.938 -1.299

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35182.35181.49201.49203.21153.21153.18073.18073.18073.1807
Si22.35183.86123.18023.18021.48945.16681.48941.48944.14534.1453
Si32.35183.86123.18023.18025.16681.48944.14534.14531.48941.4894
H41.49203.18023.18022.41353.66703.66703.64854.37544.37543.6485
H51.49203.18023.18022.41353.66703.66704.37543.64853.64854.3754
H63.21151.48945.16683.66703.66706.33942.42022.42025.51615.5161
H73.21155.16681.48943.66703.66706.33945.51615.51612.42022.4202
H83.18071.48944.14533.64854.37542.42025.51612.41674.56753.8758
H93.18071.48944.14534.37543.64852.42025.51612.41673.87584.5675
H103.18074.14531.48944.37543.64855.51612.42024.56753.87582.4167
H113.18074.14531.48943.64854.37545.51612.42023.87584.56752.4167

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.474 S1 S2 H8 109.749
S1 S2 H9 109.749 S1 S3 H7 111.474
S1 S3 H10 109.749 S1 S3 H11 109.749
S2 S1 S3 110.346 S2 S1 H4 109.624
S2 S1 H5 109.624 S3 S1 H4 109.624
S3 S1 H5 109.624 H4 S1 H5 107.962
H6 S2 H8 108.680 H6 S2 H9 108.680
H7 S3 H10 108.680 H7 S3 H11 108.680
H8 S2 H9 108.444 H10 S3 H11 108.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.465      
2 Si 0.454      
3 Si 0.454      
4 H -0.209      
5 H -0.209      
6 H -0.198      
7 H -0.198      
8 H -0.140      
9 H -0.140      
10 H -0.140      
11 H -0.140      


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 0.099 0.099
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.035 0.000 0.000
y 0.000 -47.036 0.000
z 0.000 0.000 -46.687
Traceless
 xyz
x 0.827 0.000 0.000
y 0.000 -0.675 0.000
z 0.000 0.000 -0.152
Polar
3z2-r2-0.304
x2-y21.001
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 12.029 0.000 0.000
y 0.000 17.739 0.000
z 0.000 0.000 13.566


<r2> (average value of r2) Å2
<r2> 207.670
(<r2>)1/2 14.411