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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-868.757795
Energy at 298.15K 
HF Energy-868.757795
Nuclear repulsion energy195.028010
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 M06-2X/3-21G*
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 2181 2066 111.48      
2 A1 2177 2062 58.43      
3 A1 2147 2033 0.75      
4 A1 972 921 53.75      
5 A1 947 897 7.55      
6 A1 911 862 211.12      
7 A1 581 551 9.44      
8 A1 413 391 1.00      
9 A1 93 88 1.95      
10 A2 2184 2069 0.00      
11 A2 971 920 0.00      
12 A2 749 709 0.00      
13 A2 430 408 0.00      
14 A2 68i 65i 0.00      
15 B1 2193 2077 185.24      
16 B1 2182 2067 14.50      
17 B1 975 924 76.40      
18 B1 613 580 10.66      
19 B1 293 277 16.47      
20 B1 41 39 0.01      
21 B2 2178 2063 0.01      
22 B2 2146 2033 148.98      
23 B2 965 914 47.00      
24 B2 906 858 280.49      
25 B2 750 710 337.66      
26 B2 490 464 2.31      
27 B2 444 420 4.57      

Unscaled Zero Point Vibrational Energy (zpe) 14431.3 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13669.4 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 M06-2X/3-21G*
ABC
0.30042 0.06987 0.06021

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.919
Si2 0.000 1.884 -0.428
Si3 0.000 -1.884 -0.428
H4 1.200 0.000 1.791
H5 -1.200 0.000 1.791
H6 0.000 3.132 0.370
H7 0.000 -3.132 0.370
H8 1.200 1.871 -1.297
H9 -1.200 1.871 -1.297
H10 -1.200 -1.871 -1.297
H11 1.200 -1.871 -1.297

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.31642.31641.48381.48383.17973.17973.13863.13863.13863.1386
Si22.31643.76863.14923.14921.48115.07941.48151.48154.03704.0370
Si32.31643.76863.14923.14925.07941.48114.03704.03701.48151.4815
H41.48383.14923.14922.40093.64283.64283.61064.33574.33573.6106
H51.48383.14923.14922.40093.64283.64284.33573.61063.61064.3357
H63.17971.48115.07943.64283.64286.26392.41002.41005.40825.4082
H73.17975.07941.48113.64283.64286.26395.40825.40822.41002.4100
H83.13861.48154.03703.61064.33572.41005.40822.40014.44573.7422
H93.13861.48154.03704.33573.61062.41005.40822.40013.74224.4457
H103.13864.03701.48154.33573.61065.40822.41004.44573.74222.4001
H113.13864.03701.48153.61064.33575.40822.41003.74224.44572.4001

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.829 S1 S2 H8 109.495
S1 S2 H9 109.495 S1 S3 H7 111.829
S1 S3 H10 109.495 S1 S3 H11 109.495
S2 S1 S3 108.873 S2 S1 H4 109.989
S2 S1 H5 109.989 S3 S1 H4 109.989
S3 S1 H5 109.989 H4 S1 H5 108.004
H6 S2 H8 108.874 H6 S2 H9 108.874
H7 S3 H10 108.874 H7 S3 H11 108.874
H8 S2 H9 108.199 H10 S3 H11 108.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.052      
2 Si 0.119      
3 Si 0.119      
4 H -0.009      
5 H -0.009      
6 H -0.028      
7 H -0.028      
8 H -0.028      
9 H -0.028      
10 H -0.028      
11 H -0.028      


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 0.093 0.093
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.797 0.000 0.000
y 0.000 -46.521 0.000
z 0.000 0.000 -46.388
Traceless
 xyz
x 0.657 0.000 0.000
y 0.000 -0.428 0.000
z 0.000 0.000 -0.229
Polar
3z2-r2-0.458
x2-y20.723
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.889 0.000 0.000
y 0.000 13.962 0.000
z 0.000 0.000 10.309


<r2> (average value of r2) Å2
<r2> 200.935
(<r2>)1/2 14.175