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

using model chemistry: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A1
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-327.303767
Energy at 298.15K-327.298673
Nuclear repulsion energy62.762354
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 BLYP/STO-3G
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 3216 2975 0.83      
2 A1 2568 2376 14.12      
3 A1 1486 1375 2.18      
4 A1 1052 973 236.95      
5 A1 772 715 0.42      
6 A2 170 158 0.00      
7 E 3375 3123 2.35      
7 E 3375 3123 2.35      
8 E 2624 2428 30.99      
8 E 2624 2428 30.99      
9 E 1661 1537 1.45      
9 E 1661 1537 1.45      
10 E 1099 1017 42.81      
10 E 1099 1017 42.81      
11 E 1006 930 62.54      
11 E 1006 930 62.54      
12 E 614 568 14.26      
12 E 614 568 14.26      

Unscaled Zero Point Vibrational Energy (zpe) 15010.7 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 13887.9 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 BLYP/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.247
Si2 0.000 0.000 0.642
H3 0.000 -1.030 -1.649
H4 -0.892 0.515 -1.649
H5 0.892 0.515 -1.649
H6 0.000 1.364 1.146
H7 -1.182 -0.682 1.146
H8 1.182 -0.682 1.146

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.88951.10521.10521.10522.75522.75522.7552
Si21.88952.51172.51172.51171.45451.45451.4545
H31.10522.51171.78361.78363.68023.05443.0544
H41.10522.51171.78361.78363.05443.05443.6802
H51.10522.51171.78361.78363.05443.68023.0544
H62.75521.45453.68023.05443.05442.36312.3631
H72.75521.45453.05443.05443.68022.36312.3631
H82.75521.45453.05443.68023.05442.36312.3631

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 110.280 C1 Si2 H7 110.280
C1 Si2 H8 110.280 Si2 C1 H3 111.294
Si2 C1 H4 111.294 Si2 C1 H5 111.294
H3 C1 H4 107.588 H3 C1 H5 107.588
H4 C1 H5 107.588 H6 Si2 H7 108.651
H6 Si2 H8 108.651 H7 Si2 H8 108.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.380      
2 Si 0.579      
3 H 0.066      
4 H 0.066      
5 H 0.066      
6 H -0.133      
7 H -0.133      
8 H -0.133      


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 -0.156 0.156
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.689 0.000 0.000
y 0.000 -20.689 0.000
z 0.000 0.000 -21.024
Traceless
 xyz
x 0.168 0.000 0.000
y 0.000 0.168 0.000
z 0.000 0.000 -0.335
Polar
3z2-r2-0.670
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 2.248 0.000 0.000
y 0.000 2.248 0.000
z 0.000 0.000 2.662


<r2> (average value of r2) Å2
<r2> 48.963
(<r2>)1/2 6.997