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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: M06-2X/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 M06-2X/6-31G**
 hartrees
Energy at 0K-873.127776
Energy at 298.15K-873.135790
HF Energy-873.127776
Nuclear repulsion energy193.349825
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/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 2248 2137 171.32      
2 A1 2237 2126 2.21      
3 A1 2225 2114 69.67      
4 A1 972 924 60.95      
5 A1 948 901 10.95      
6 A1 913 868 206.67      
7 A1 590 561 9.95      
8 A1 398 378 0.79      
9 A1 104 99 1.71      
10 A2 2247 2136 0.00      
11 A2 973 925 0.00      
12 A2 746 709 0.00      
13 A2 453 431 0.00      
14 A2 147 139 0.00      
15 B1 2253 2141 290.44      
16 B1 2236 2125 8.72      
17 B1 978 929 77.43      
18 B1 622 591 10.73      
19 B1 337 321 19.54      
20 B1 161 153 0.00      
21 B2 2246 2135 65.42      
22 B2 2231 2120 129.20      
23 B2 963 915 43.30      
24 B2 908 863 286.71      
25 B2 755 717 355.32      
26 B2 481 457 11.30      
27 B2 462 439 3.77      

Unscaled Zero Point Vibrational Energy (zpe) 14916.4 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 14176.5 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 M06-2X/6-31G**
ABC
0.30380 0.06754 0.05862

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.909
Si2 0.000 1.918 -0.426
Si3 0.000 -1.918 -0.426
H4 1.201 0.000 1.784
H5 -1.201 0.000 1.784
H6 0.000 3.151 0.399
H7 0.000 -3.151 0.399
H8 1.204 1.925 -1.294
H9 -1.204 1.925 -1.294
H10 -1.204 -1.925 -1.294
H11 1.204 -1.925 -1.294

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33692.33691.48611.48613.19233.19233.16323.16323.16323.1632
Si22.33693.83643.16333.16331.48335.13611.48401.48404.11944.1194
Si32.33693.83643.16333.16335.13611.48334.11944.11941.48401.4840
H41.48613.16333.16332.40203.64593.64593.63044.35454.35453.6304
H51.48613.16333.16332.40203.64593.64594.35453.63043.63044.3545
H63.19231.48335.13613.64593.64596.30252.41212.41215.48445.4844
H73.19235.13611.48333.64593.64596.30255.48445.48442.41212.4121
H83.16321.48404.11943.63044.35452.41215.48442.40704.53993.8492
H93.16321.48404.11944.35453.63042.41215.48442.40703.84924.5399
H103.16324.11941.48404.35453.63045.48442.41214.53993.84922.4070
H113.16324.11941.48403.63044.35455.48442.41213.84924.53992.4070

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.398 S1 S2 H8 109.737
S1 S2 H9 109.737 S1 S3 H7 111.398
S1 S3 H10 109.737 S1 S3 H11 109.737
S2 S1 S3 110.335 S2 S1 H4 109.658
S2 S1 H5 109.658 S3 S1 H4 109.658
S3 S1 H5 109.658 H4 S1 H5 107.834
H6 S2 H8 108.760 H6 S2 H9 108.760
H7 S3 H10 108.760 H7 S3 H11 108.760
H8 S2 H9 108.385 H10 S3 H11 108.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.077      
2 Si 0.269      
3 Si 0.269      
4 H -0.068      
5 H -0.068      
6 H -0.079      
7 H -0.079      
8 H -0.081      
9 H -0.081      
10 H -0.081      
11 H -0.081      


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 0.073 0.073
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.423 0.000 0.000
y 0.000 -46.455 0.000
z 0.000 0.000 -46.167
Traceless
 xyz
x 0.888 0.000 0.000
y 0.000 -0.660 0.000
z 0.000 0.000 -0.228
Polar
3z2-r2-0.456
x2-y21.032
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.309 0.000 0.000
y 0.000 14.485 0.000
z 0.000 0.000 10.771


<r2> (average value of r2) Å2
<r2> 205.152
(<r2>)1/2 14.323