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All results from a given calculation for CH3SiH3 (methyl silane)

using model chemistry: HF/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A1
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-12.721089
Energy at 298.15K-12.715809
Nuclear repulsion energy22.358453
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 HF/CEP-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 3205 2878 25.11      
2 A1 2301 2066 84.65      
3 A1 1428 1282 16.83      
4 A1 1020 916 279.10      
5 A1 722 648 9.51      
6 A2 190 171 0.00      
7 E 3282 2947 39.13      
7 E 3282 2947 39.13      
8 E 2294 2060 217.34      
8 E 2294 2060 217.34      
9 E 1596 1433 3.86      
9 E 1596 1433 3.86      
10 E 1026 922 73.12      
10 E 1026 922 73.12      
11 E 953 856 64.47      
11 E 953 856 64.47      
12 E 551 495 14.85      
12 E 551 495 14.85      

Unscaled Zero Point Vibrational Energy (zpe) 14134.2 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 12692.5 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 HF/CEP-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.977
Si2 0.000 0.000 -0.920
H3 0.000 1.021 1.367
H4 -0.884 -0.510 1.367
H5 0.884 -0.510 1.367
H6 0.000 -1.397 -1.443
H7 -1.209 0.698 -1.443
H8 1.209 0.698 -1.443

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.89661.09251.09251.09252.79422.79422.7942
Si21.89662.50362.50362.50361.49141.49141.4914
H31.09252.50361.76791.76793.70643.07593.0759
H41.09252.50361.76791.76793.07593.07593.7064
H51.09252.50361.76791.76793.07593.70643.0759
H62.79421.49143.70643.07593.07592.41882.4188
H72.79421.49143.07593.07593.70642.41882.4188
H82.79421.49143.07593.70643.07592.41882.4188

picture of methyl silane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H6 110.551 C1 Si2 H7 110.551
C1 Si2 H8 110.551 Si2 C1 H3 110.887
Si2 C1 H4 110.887 Si2 C1 H5 110.887
H3 C1 H4 108.019 H3 C1 H5 108.019
H4 C1 H5 108.019 H6 Si2 H7 108.370
H6 Si2 H8 108.370 H7 Si2 H8 108.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.428      
2 Si 0.120      
3 H 0.140      
4 H 0.140      
5 H 0.140      
6 H -0.037      
7 H -0.037      
8 H -0.037      


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 0.513 0.513
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.481 0.000 0.000
y 0.000 -21.481 0.000
z 0.000 0.000 -22.539
Traceless
 xyz
x 0.529 0.000 0.000
y 0.000 0.529 0.000
z 0.000 0.000 -1.058
Polar
3z2-r2-2.117
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.188 0.000 0.000
y 0.000 4.188 0.000
z 0.000 0.000 4.877


<r2> (average value of r2) Å2
<r2> 41.664
(<r2>)1/2 6.455