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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B97D3/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/3-21G*
 hartrees
Energy at 0K-868.874500
Energy at 298.15K 
HF Energy-868.874500
Nuclear repulsion energy193.080871
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 B97D3/3-21G*
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 2214 2214 156.36      
2 A1 2201 2201 6.49      
3 A1 2181 2181 75.27      
4 A1 926 926 60.38      
5 A1 900 900 0.42      
6 A1 865 865 182.57      
7 A1 551 551 4.45      
8 A1 392 392 0.52      
9 A1 92 92 1.14      
10 A2 2211 2211 0.00      
11 A2 915 915 0.00      
12 A2 691 691 0.00      
13 A2 398 398 0.00      
14 A2 85i 85i 0.00      
15 B1 2217 2217 259.32      
16 B1 2194 2194 21.11      
17 B1 919 919 67.52      
18 B1 575 575 8.66      
19 B1 281 281 14.83      
20 B1 48i 48i 0.04      
21 B2 2212 2212 69.49      
22 B2 2195 2195 123.96      
23 B2 920 920 36.25      
24 B2 849 849 300.93      
25 B2 689 689 232.97      
26 B2 463 463 4.11      
27 B2 413 413 19.28      

Unscaled Zero Point Vibrational Energy (zpe) 14165.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14165.2 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 B97D3/3-21G*
ABC
0.29720 0.06819 0.05891

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.922
Si2 0.000 1.907 -0.430
Si3 0.000 -1.907 -0.430
H4 1.212 0.000 1.804
H5 -1.212 0.000 1.804
H6 0.000 3.165 0.380
H7 0.000 -3.165 0.380
H8 1.212 1.902 -1.308
H9 -1.212 1.902 -1.308
H10 -1.212 -1.902 -1.308
H11 1.212 -1.902 -1.308

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33762.33761.49891.49893.21143.21143.17113.17113.17113.1711
Si22.33763.81453.17743.17741.49645.13701.49631.49634.09264.0926
Si32.33763.81453.17743.17745.13701.49644.09264.09261.49631.4963
H41.49893.17743.17742.42343.67633.67633.64684.37874.37873.6468
H51.49893.17743.17742.42343.67633.67634.37873.64683.64684.3787
H63.21141.49645.13703.67633.67636.33082.43182.43185.47695.4769
H73.21145.13701.49643.67633.67636.33085.47695.47692.43182.4318
H83.17111.49634.09263.64684.37872.43185.47692.42374.51053.8040
H93.17111.49634.09264.37873.64682.43185.47692.42373.80404.5105
H103.17114.09261.49634.37873.64685.47692.43184.51053.80402.4237
H113.17114.09261.49633.64684.37875.47692.43183.80404.51052.4237

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.899 S1 S2 H8 109.650
S1 S2 H9 109.650 S1 S3 H7 111.899
S1 S3 H10 109.650 S1 S3 H11 109.650
S2 S1 S3 109.355 S2 S1 H4 109.898
S2 S1 H5 109.898 S3 S1 H4 109.898
S3 S1 H5 109.898 H4 S1 H5 107.879
H6 S2 H8 108.695 H6 S2 H9 108.695
H7 S3 H10 108.695 H7 S3 H11 108.695
H8 S2 H9 108.171 H10 S3 H11 108.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.023      
2 Si 0.128      
3 Si 0.128      
4 H -0.019      
5 H -0.019      
6 H -0.033      
7 H -0.033      
8 H -0.032      
9 H -0.032      
10 H -0.032      
11 H -0.032      


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 0.088 0.088
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.090 0.000 0.000
y 0.000 -46.809 0.000
z 0.000 0.000 -46.591
Traceless
 xyz
x 0.610 0.000 0.000
y 0.000 -0.468 0.000
z 0.000 0.000 -0.142
Polar
3z2-r2-0.283
x2-y20.719
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.104 0.000 0.000
y 0.000 14.307 0.000
z 0.000 0.000 10.664


<r2> (average value of r2) Å2
<r2> 204.918
(<r2>)1/2 14.315