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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: PBEPBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-872.810071
Energy at 298.15K-872.817377
HF Energy-872.810071
Nuclear repulsion energy191.391907
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 PBEPBE/6-311G*
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 2156 2133 137.88      
2 A1 2145 2122 6.33      
3 A1 2125 2103 59.10      
4 A1 913 903 62.74      
5 A1 887 878 0.23      
6 A1 849 840 168.65      
7 A1 543 538 5.47      
8 A1 373 369 0.62      
9 A1 90 89 1.31      
10 A2 2155 2132 0.00      
11 A2 904 895 0.00      
12 A2 685 678 0.00      
13 A2 402 398 0.00      
14 A2 61 60 0.00      
15 B1 2160 2137 217.06      
16 B1 2135 2112 21.11      
17 B1 909 900 62.17      
18 B1 571 565 10.06      
19 B1 298 295 17.49      
20 B1 82 82 0.06      
21 B2 2154 2132 53.47      
22 B2 2140 2118 106.75      
23 B2 907 897 31.07      
24 B2 836 827 286.18      
25 B2 686 679 280.04      
26 B2 448 444 4.69      
27 B2 416 411 16.13      

Unscaled Zero Point Vibrational Energy (zpe) 14013.6 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 13867.9 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 PBEPBE/6-311G*
ABC
0.30571 0.06545 0.05717

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.899
Si2 0.000 1.948 -0.422
Si3 0.000 -1.948 -0.422
H4 1.212 0.000 1.789
H5 -1.212 0.000 1.789
H6 0.000 3.183 0.432
H7 0.000 -3.183 0.432
H8 1.216 1.979 -1.301
H9 -1.216 1.979 -1.301
H10 -1.216 -1.979 -1.301
H11 1.216 -1.979 -1.301

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35412.35411.50371.50373.21673.21673.19933.19933.19933.1993
Si22.35413.89693.18663.18661.50065.20151.50061.50064.20444.2044
Si32.35413.89693.18663.18665.20151.50064.20444.20441.50061.5006
H41.50373.18663.18662.42373.66613.66613.66974.40004.40003.6697
H51.50373.18663.18662.42373.66613.66614.40003.66973.66974.4000
H63.21671.50065.20153.66613.66616.36512.43492.43495.57885.5788
H73.21675.20151.50063.66613.66616.36515.57885.57882.43492.4349
H83.19931.50064.20443.66974.40002.43495.57882.43164.64553.9583
H93.19931.50064.20444.40003.66972.43495.57882.43163.95834.6455
H103.19934.20441.50064.40003.66975.57882.43494.64553.95832.4316
H113.19934.20441.50063.66974.40005.57882.43493.95834.64552.4316

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.187 S1 S2 H8 110.221
S1 S2 H9 110.221 S1 S3 H7 111.187
S1 S3 H10 110.221 S1 S3 H11 110.221
S2 S1 S3 111.725 S2 S1 H4 109.404
S2 S1 H5 109.404 S3 S1 H4 109.404
S3 S1 H5 109.404 H4 S1 H5 107.399
H6 S2 H8 108.447 H6 S2 H9 108.447
H7 S3 H10 108.447 H7 S3 H11 108.447
H8 S2 H9 108.238 H10 S3 H11 108.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.013      
2 Si 0.098      
3 Si 0.098      
4 H -0.011      
5 H -0.011      
6 H -0.022      
7 H -0.022      
8 H -0.029      
9 H -0.029      
10 H -0.029      
11 H -0.029      


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 0.060 0.060
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.135 0.000 0.000
y 0.000 -47.103 0.000
z 0.000 0.000 -46.767
Traceless
 xyz
x 0.800 0.000 0.000
y 0.000 -0.653 0.000
z 0.000 0.000 -0.148
Polar
3z2-r2-0.296
x2-y20.969
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.987 0.000 0.000
y 0.000 16.214 0.000
z 0.000 0.000 12.246


<r2> (average value of r2) Å2
<r2> 210.072
(<r2>)1/2 14.494