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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-872.831264
Energy at 298.15K-872.838564
HF Energy-872.831264
Nuclear repulsion energy191.919956
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/6-311+G(3df,2p)
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 2157 2139 120.46      
2 A1 2144 2126 6.32      
3 A1 2125 2108 51.83      
4 A1 910 902 57.16      
5 A1 882 875 0.05      
6 A1 843 836 150.22      
7 A1 538 534 3.94      
8 A1 373 370 0.46      
9 A1 89 88 1.06      
10 A2 2156 2139 0.00      
11 A2 902 894 0.00      
12 A2 678 672 0.00      
13 A2 394 391 0.00      
14 A2 66 65 0.00      
15 B1 2161 2143 188.19      
16 B1 2136 2119 18.53      
17 B1 907 900 55.51      
18 B1 565 560 7.95      
19 B1 295 293 13.53      
20 B1 85 84 0.06      
21 B2 2156 2138 48.73      
22 B2 2140 2123 97.60      
23 B2 904 896 29.48      
24 B2 829 822 272.62      
25 B2 677 671 256.45      
26 B2 447 444 4.15      
27 B2 409 405 14.45      

Unscaled Zero Point Vibrational Energy (zpe) 13983.3 cm-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 13868.6 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/6-311+G(3df,2p)
ABC
0.30573 0.06597 0.05756

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.900
Si2 0.000 1.941 -0.423
Si3 0.000 -1.941 -0.423
H4 1.211 0.000 1.785
H5 -1.211 0.000 1.785
H6 0.000 3.173 0.427
H7 0.000 -3.173 0.427
H8 1.214 1.966 -1.298
H9 -1.214 1.966 -1.298
H10 -1.214 -1.966 -1.298
H11 1.214 -1.966 -1.298

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34872.34871.49991.49993.20803.20803.18903.18903.18903.1890
Si22.34873.88153.17933.17931.49685.18381.49671.49674.18354.1835
Si32.34873.88153.17933.17935.18381.49684.18354.18351.49671.4967
H41.49993.17933.17932.42193.65773.65773.65664.38754.38753.6566
H51.49993.17933.17932.42193.65773.65774.38753.65663.65664.3875
H63.20801.49685.18383.65773.65776.34592.43022.43025.55495.5549
H73.20805.18381.49683.65773.65776.34595.55495.55492.43022.4302
H83.18901.49674.18353.65664.38752.43025.55492.42784.62103.9319
H93.18901.49674.18354.38753.65662.43025.55492.42783.93194.6210
H103.18904.18351.49674.38753.65665.55492.43024.62103.93192.4278
H113.18904.18351.49673.65664.38755.55492.43023.93194.62102.4278

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.128 S1 S2 H8 110.075
S1 S2 H9 110.075 S1 S3 H7 111.128
S1 S3 H10 110.075 S1 S3 H11 110.075
S2 S1 S3 111.441 S2 S1 H4 109.411
S2 S1 H5 109.411 S3 S1 H4 109.411
S3 S1 H5 109.411 H4 S1 H5 107.677
H6 S2 H8 108.550 H6 S2 H9 108.550
H7 S3 H10 108.550 H7 S3 H11 108.550
H8 S2 H9 108.396 H10 S3 H11 108.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.173      
2 Si 0.090      
3 Si 0.090      
4 H -0.052      
5 H -0.052      
6 H -0.042      
7 H -0.042      
8 H -0.041      
9 H -0.041      
10 H -0.041      
11 H -0.041      


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 0.069 0.069
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.961 0.000 0.000
y 0.000 -46.930 0.000
z 0.000 0.000 -46.578
Traceless
 xyz
x 0.793 0.000 0.000
y 0.000 -0.660 0.000
z 0.000 0.000 -0.132
Polar
3z2-r2-0.264
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 11.966 0.000 0.000
y 0.000 17.957 0.000
z 0.000 0.000 13.539


<r2> (average value of r2) Å2
<r2> 208.745
(<r2>)1/2 14.448