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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: BLYP/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-873.290952
Energy at 298.15K-873.298470
HF Energy-873.290952
Nuclear repulsion energy190.626905
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/cc-pCVTZ
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 2158 2158 150.17      
2 A1 2147 2147 3.86      
3 A1 2123 2123 62.98      
4 A1 932 932 68.72      
5 A1 908 908 0.76      
6 A1 871 871 168.81      
7 A1 550 550 5.62      
8 A1 361 361 0.47      
9 A1 96 96 1.22      
10 A2 2157 2157 0.00      
11 A2 924 924 0.00      
12 A2 693 693 0.00      
13 A2 413 413 0.00      
14 A2 86 86 0.00      
15 B1 2162 2162 222.42      
16 B1 2133 2133 30.28      
17 B1 929 929 67.19      
18 B1 579 579 8.83      
19 B1 311 311 16.99      
20 B1 102 102 0.03      
21 B2 2156 2156 48.25      
22 B2 2143 2143 118.60      
23 B2 925 925 32.04      
24 B2 857 857 312.52      
25 B2 704 704 302.70      
26 B2 442 442 11.07      
27 B2 422 422 7.57      

Unscaled Zero Point Vibrational Energy (zpe) 14140.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14140.5 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 BLYP/cc-pCVTZ
ABC
0.31019 0.06398 0.05616

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.890
Si2 0.000 1.973 -0.420
Si3 0.000 -1.973 -0.420
H4 1.205 0.000 1.777
H5 -1.205 0.000 1.777
H6 0.000 3.186 0.449
H7 0.000 -3.186 0.449
H8 1.209 2.017 -1.292
H9 -1.209 2.017 -1.292
H10 -1.209 -2.017 -1.292
H11 1.209 -2.017 -1.292

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36832.36831.49541.49543.21663.21663.20813.20813.20813.2081
Si22.36833.94583.18853.18851.49195.23161.49171.49174.25914.2591
Si32.36833.94583.18853.18855.23161.49194.25914.25911.49171.4917
H41.49543.18853.18852.40933.65603.65603.67184.39424.39423.6718
H51.49543.18853.18852.40933.65603.65604.39423.67183.67184.3942
H63.21661.49195.23163.65603.65606.37232.42052.42055.61795.6179
H73.21665.23161.49193.65603.65606.37235.61795.61792.42052.4205
H83.20811.49174.25913.67184.39422.42055.61792.41864.70304.0335
H93.20811.49174.25914.39423.67182.42055.61792.41864.03354.7030
H103.20814.25911.49174.39423.67185.61792.42054.70304.03352.4186
H113.20814.25911.49173.67184.39425.61792.42054.03354.70302.4186

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.828 S1 S2 H8 110.363
S1 S2 H9 110.363 S1 S3 H7 110.828
S1 S3 H10 110.363 S1 S3 H11 110.363
S2 S1 S3 112.827 S2 S1 H4 109.134
S2 S1 H5 109.134 S3 S1 H4 109.134
S3 S1 H5 109.134 H4 S1 H5 107.328
H6 S2 H8 108.443 H6 S2 H9 108.443
H7 S3 H10 108.443 H7 S3 H11 108.443
H8 S2 H9 108.327 H10 S3 H11 108.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.090      
2 Si 0.096      
3 Si 0.096      
4 H -0.041      
5 H -0.041      
6 H -0.033      
7 H -0.033      
8 H -0.033      
9 H -0.033      
10 H -0.033      
11 H -0.033      


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 0.053 0.053
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.455 0.000 0.000
y 0.000 -47.603 0.000
z 0.000 0.000 -47.149
Traceless
 xyz
x 0.921 0.000 0.000
y 0.000 -0.801 0.000
z 0.000 0.000 -0.120
Polar
3z2-r2-0.240
x2-y21.148
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.531 0.000 0.000
y 0.000 17.393 0.000
z 0.000 0.000 12.955


<r2> (average value of r2) Å2
<r2> 213.128
(<r2>)1/2 14.599