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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: BLYP/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 BLYP/6-31G*
 hartrees
Energy at 0K-873.174833
Energy at 298.15K-873.182215
HF Energy-873.174833
Nuclear repulsion energy190.205846
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*
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 2176 2159 204.38      
2 A1 2162 2144 3.59      
3 A1 2138 2121 80.69      
4 A1 930 923 68.41      
5 A1 908 900 3.08      
6 A1 871 864 167.51      
7 A1 552 547 6.31      
8 A1 366 363 0.61      
9 A1 97 96 1.23      
10 A2 2176 2158 0.00      
11 A2 920 912 0.00      
12 A2 699 693 0.00      
13 A2 416 413 0.00      
14 A2 61 61 0.00      
15 B1 2181 2164 309.11      
16 B1 2150 2133 41.07      
17 B1 924 917 68.78      
18 B1 582 577 9.41      
19 B1 310 307 16.45      
20 B1 85 84 0.04      
21 B2 2174 2157 59.35      
22 B2 2157 2139 149.42      
23 B2 923 915 28.89      
24 B2 859 852 306.42      
25 B2 712 706 320.82      
26 B2 448 445 6.80      
27 B2 428 424 10.92      

Unscaled Zero Point Vibrational Energy (zpe) 14201.5 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 14086.4 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*
ABC
0.31151 0.06356 0.05589

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.885
Si2 0.000 1.979 -0.417
Si3 0.000 -1.979 -0.417
H4 1.206 0.000 1.781
H5 -1.206 0.000 1.781
H6 0.000 3.195 0.458
H7 0.000 -3.195 0.458
H8 1.213 2.034 -1.296
H9 -1.213 2.034 -1.296
H10 -1.213 -2.034 -1.296
H11 1.213 -2.034 -1.296

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36912.36911.50241.50243.22373.22373.21933.21933.21933.2193
Si22.36913.95783.19443.19441.49895.24781.49871.49874.28294.2829
Si32.36913.95783.19443.19445.24781.49894.28294.28291.49871.4987
H41.50243.19443.19442.41233.66253.66253.68834.41084.41083.6883
H51.50243.19443.19442.41233.66253.66254.41083.68833.68834.4108
H63.22371.49895.24783.66253.66256.39062.42872.42875.64725.6472
H73.22375.24781.49893.66253.66256.39065.64725.64722.42872.4287
H83.21931.49874.28293.68834.41082.42875.64722.42584.73574.0673
H93.21931.49874.28294.41083.68832.42875.64722.42584.06734.7357
H103.21934.28291.49874.41083.68835.64722.42874.73574.06732.4258
H113.21934.28291.49873.68834.41085.64722.42874.06734.73572.4258

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.889 S1 S2 H8 110.659
S1 S2 H9 110.659 S1 S3 H7 110.889
S1 S3 H10 110.659 S1 S3 H11 110.659
S2 S1 S3 113.291 S2 S1 H4 109.137
S2 S1 H5 109.137 S3 S1 H4 109.137
S3 S1 H5 109.137 H4 S1 H5 106.799
H6 S2 H8 108.236 H6 S2 H9 108.236
H7 S3 H10 108.236 H7 S3 H11 108.236
H8 S2 H9 108.061 H10 S3 H11 108.061
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.041      
2 Si 0.126      
3 Si 0.126      
4 H -0.033      
5 H -0.033      
6 H -0.037      
7 H -0.037      
8 H -0.038      
9 H -0.038      
10 H -0.038      
11 H -0.038      


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 0.048 0.048
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.570 0.000 0.000
y 0.000 -46.893 0.000
z 0.000 0.000 -46.318
Traceless
 xyz
x 1.035 0.000 0.000
y 0.000 -0.949 0.000
z 0.000 0.000 -0.086
Polar
3z2-r2-0.173
x2-y21.323
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.365 0.000 0.000
y 0.000 15.262 0.000
z 0.000 0.000 10.944


<r2> (average value of r2) Å2
<r2> 213.631
(<r2>)1/2 14.616