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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-873.037040
Energy at 298.15K-873.044835
HF Energy-873.037040
Nuclear repulsion energy192.063657
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 2192 2192 165.91      
2 A1 2170 2170 7.13      
3 A1 2158 2158 94.51      
4 A1 938 938 57.00      
5 A1 907 907 2.64      
6 A1 866 866 188.85      
7 A1 573 573 9.78      
8 A1 389 389 0.55      
9 A1 102 102 1.45      
10 A2 2187 2187 0.00      
11 A2 948 948 0.00      
12 A2 733 733 0.00      
13 A2 457 457 0.00      
14 A2 121 121 0.00      
15 B1 2194 2194 319.83      
16 B1 2175 2175 8.55      
17 B1 952 952 68.58      
18 B1 598 598 11.43      
19 B1 319 319 19.26      
20 B1 140 140 0.23      
21 B2 2190 2190 89.76      
22 B2 2164 2164 118.95      
23 B2 932 932 49.59      
24 B2 857 857 248.62      
25 B2 724 724 329.30      
26 B2 475 475 9.03      
27 B2 454 454 5.81      

Unscaled Zero Point Vibrational Energy (zpe) 14457.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14457.3 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
0.30196 0.06647 0.05778

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 0.910
Si2 0.000 1.934 -0.426
Si3 0.000 -1.934 -0.426
H4 1.208 0.000 1.794
H5 -1.208 0.000 1.794
H6 0.000 3.174 0.408
H7 0.000 -3.174 0.408
H8 1.212 1.945 -1.302
H9 -1.212 1.945 -1.302
H10 -1.212 -1.945 -1.302
H11 1.212 -1.945 -1.302

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35022.35021.49691.49693.21333.21333.18523.18523.18523.1852
Si22.35023.86733.18213.18211.49475.17521.49541.49544.15704.1570
Si32.35023.86733.18213.18215.17521.49474.15704.15701.49541.4954
H41.49693.18213.18212.41593.66783.66783.65654.38464.38463.6565
H51.49693.18213.18212.41593.66783.66784.38463.65653.65654.3846
H63.21331.49475.17523.66783.66786.34772.42992.42995.53155.5315
H73.21335.17521.49473.66783.66786.34775.53155.53152.42992.4299
H83.18521.49544.15703.65654.38462.42995.53152.42344.58323.8901
H93.18521.49544.15704.38463.65652.42995.53152.42343.89014.5832
H103.18524.15701.49544.38463.65655.53152.42994.58323.89012.4234
H113.18524.15701.49543.65654.38465.53152.42993.89014.58322.4234

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.433 S1 S2 H8 109.838
S1 S2 H9 109.838 S1 S3 H7 111.433
S1 S3 H10 109.838 S1 S3 H11 109.838
S2 S1 S3 110.723 S2 S1 H4 109.614
S2 S1 H5 109.614 S3 S1 H4 109.614
S3 S1 H5 109.614 H4 S1 H5 107.604
H6 S2 H8 108.709 H6 S2 H9 108.709
H7 S3 H10 108.709 H7 S3 H11 108.709
H8 S2 H9 108.243 H10 S3 H11 108.243
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 0.094      
2 Si 0.294      
3 Si 0.294      
4 H -0.077      
5 H -0.077      
6 H -0.088      
7 H -0.088      
8 H -0.088      
9 H -0.088      
10 H -0.088      
11 H -0.088      


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 0.058 0.058
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.685 0.000 0.000
y 0.000 -47.504 0.000
z 0.000 0.000 -47.353
Traceless
 xyz
x 0.744 0.000 0.000
y 0.000 -0.486 0.000
z 0.000 0.000 -0.258
Polar
3z2-r2-0.516
x2-y20.819
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.539 0.000 0.000
y 0.000 14.815 0.000
z 0.000 0.000 11.049


<r2> (average value of r2) Å2
<r2> 208.457
(<r2>)1/2 14.438