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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: SVWN/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 SVWN/6-31G**
 hartrees
Energy at 0K-870.654451
Energy at 298.15K-870.661720
HF Energy-870.654451
Nuclear repulsion energy193.753811
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 SVWN/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 2182 2147 118.40      
2 A1 2162 2127 8.53      
3 A1 2149 2114 52.22      
4 A1 900 886 47.25      
5 A1 872 858 1.40      
6 A1 826 812 131.72      
7 A1 537 528 3.16      
8 A1 392 386 0.57      
9 A1 84 83 0.94      
10 A2 2181 2145 0.00      
11 A2 892 877 0.00      
12 A2 683 672 0.00      
13 A2 392 386 0.00      
14 A2 67 66 0.00      
15 B1 2186 2150 203.83      
16 B1 2163 2128 14.39      
17 B1 897 882 45.51      
18 B1 564 554 6.93      
19 B1 289 284 10.80      
20 B1 91 90 0.05      
21 B2 2181 2145 54.83      
22 B2 2159 2124 87.92      
23 B2 894 880 26.89      
24 B2 813 800 214.41      
25 B2 672 661 242.16      
26 B2 467 459 2.38      
27 B2 404 398 13.57      

Unscaled Zero Point Vibrational Energy (zpe) 14049.5 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 13820.5 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 SVWN/6-31G**
ABC
0.30522 0.06822 0.05925

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.902
Si2 0.000 1.906 -0.422
Si3 0.000 -1.906 -0.422
H4 1.211 0.000 1.789
H5 -1.211 0.000 1.789
H6 0.000 3.154 0.407
H7 0.000 -3.154 0.407
H8 1.214 1.918 -1.301
H9 -1.214 1.918 -1.301
H10 -1.214 -1.918 -1.301
H11 1.214 -1.918 -1.301

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.32102.32101.50101.50103.19263.19263.16333.16333.16333.1633
Si22.32103.81233.16043.16041.49855.12781.49851.49854.10774.1077
Si32.32103.81233.16043.16045.12781.49854.10774.10771.49851.4985
H41.50103.16043.16042.42233.65013.65013.63664.37104.37103.6366
H51.50103.16043.16042.42233.65013.65014.37103.63663.63664.3710
H63.19261.49855.12783.65013.65016.30812.43262.43265.48835.4883
H73.19265.12781.49853.65013.65016.30815.48835.48832.43262.4326
H83.16331.49854.10773.63664.37102.43265.48832.42794.54063.8370
H93.16331.49854.10774.37103.63662.43265.48832.42793.83704.5406
H103.16334.10771.49854.37103.63665.48832.43264.54063.83702.4279
H113.16334.10771.49853.63664.37105.48832.43263.83704.54062.4279

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.597 S1 S2 H8 109.951
S1 S2 H9 109.951 S1 S3 H7 111.597
S1 S3 H10 109.951 S1 S3 H11 109.951
S2 S1 S3 110.424 S2 S1 H4 109.695
S2 S1 H5 109.695 S3 S1 H4 109.695
S3 S1 H5 109.695 H4 S1 H5 107.588
H6 S2 H8 108.524 H6 S2 H9 108.524
H7 S3 H10 108.524 H7 S3 H11 108.524
H8 S2 H9 108.213 H10 S3 H11 108.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.024      
2 Si 0.073      
3 Si 0.073      
4 H -0.008      
5 H -0.008      
6 H -0.018      
7 H -0.018      
8 H -0.018      
9 H -0.018      
10 H -0.018      
11 H -0.018      


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 0.066 0.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.011 0.000 0.000
y 0.000 -45.951 0.000
z 0.000 0.000 -45.632
Traceless
 xyz
x 0.780 0.000 0.000
y 0.000 -0.629 0.000
z 0.000 0.000 -0.151
Polar
3z2-r2-0.301
x2-y20.939
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.660 0.000 0.000
y 0.000 15.336 0.000
z 0.000 0.000 11.335


<r2> (average value of r2) Å2
<r2> 203.502
(<r2>)1/2 14.265