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

using model chemistry: HF/6-311G**

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/6-311G**
 hartrees
Energy at 0K-330.310302
Energy at 298.15K-330.305083
Nuclear repulsion energy62.800008
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/6-311G**
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 3157 2868 10.52      
2 A1 2331 2118 86.62      
3 A1 1414 1285 19.84      
4 A1 1039 944 327.37      
5 A1 723 657 10.94      
6 A2 198 180 0.00      
7 E 3229 2933 19.15      
7 E 3229 2933 19.15      
8 E 2314 2103 196.35      
8 E 2314 2103 196.35      
9 E 1577 1432 3.58      
9 E 1577 1432 3.58      
10 E 1045 949 87.71      
10 E 1045 949 87.71      
11 E 958 870 71.62      
11 E 958 870 71.62      
12 E 559 508 17.74      
12 E 559 508 17.74      

Unscaled Zero Point Vibrational Energy (zpe) 14111.8 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12820.6 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 HF/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.246
Si2 0.000 0.000 0.637
H3 0.000 -1.015 -1.634
H4 -0.879 0.507 -1.634
H5 0.879 0.507 -1.634
H6 0.000 1.386 1.156
H7 -1.201 -0.693 1.156
H8 1.201 -0.693 1.156

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88251.08641.08641.08642.77322.77322.7732
Si21.88252.48712.48712.48711.48041.48041.4804
H31.08642.48711.75741.75743.68093.05433.0543
H41.08642.48711.75741.75743.05433.05433.6809
H51.08642.48711.75741.75743.05433.68093.0543
H62.77321.48043.68093.05433.05432.40122.4012
H72.77321.48043.05433.05433.68092.40122.4012
H82.77321.48043.05433.68093.05432.40122.4012

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 110.534 C1 Si2 H7 110.534
C1 Si2 H8 110.534 Si2 C1 H3 110.940
Si2 C1 H4 110.940 Si2 C1 H5 110.940
H3 C1 H4 107.964 H3 C1 H5 107.964
H4 C1 H5 107.964 H6 Si2 H7 108.388
H6 Si2 H8 108.388 H7 Si2 H8 108.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.620      
2 Si 0.864      
3 H 0.118      
4 H 0.118      
5 H 0.118      
6 H -0.200      
7 H -0.200      
8 H -0.200      


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 -0.668 0.668
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.365 0.000 0.000
y 0.000 -23.365 0.000
z 0.000 0.000 -23.751
Traceless
 xyz
x 0.193 0.000 0.000
y 0.000 0.193 0.000
z 0.000 0.000 -0.386
Polar
3z2-r2-0.773
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 5.069 0.000 0.000
y 0.000 5.069 0.000
z 0.000 0.000 5.461


<r2> (average value of r2) Å2
<r2> 50.534
(<r2>)1/2 7.109