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

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-45.082982
Energy at 298.15K-45.077769
Nuclear repulsion energy28.780715
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/LANL2DZ
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 3195 2875 32.50      
2 A1 2315 2084 79.43      
3 A1 1480 1332 23.14      
4 A1 1014 912 290.84      
5 A1 725 653 4.67      
6 A2 181 163 0.00      
7 E 3288 2959 27.72      
7 E 3288 2959 27.72      
8 E 2313 2082 162.39      
8 E 2313 2082 162.39      
9 E 1617 1456 7.49      
9 E 1617 1456 7.49      
10 E 1048 943 41.70      
10 E 1048 943 41.70      
11 E 1015 913 104.18      
11 E 1015 913 104.18      
12 E 583 524 19.96      
12 E 583 524 19.96      

Unscaled Zero Point Vibrational Energy (zpe) 14318.6 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 12885.3 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 HF/LANL2DZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.854
Si2 0.000 0.000 -1.041
H3 0.000 1.013 1.242
H4 -0.877 -0.507 1.242
H5 0.877 -0.507 1.242
H6 0.000 -1.382 -1.563
H7 -1.196 0.691 -1.563
H8 1.196 0.691 -1.563

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.89531.08471.08471.08472.78382.78382.7838
Si21.89532.49782.49782.49781.47671.47671.4767
H31.08472.49781.75461.75463.68783.06613.0661
H41.08472.49781.75461.75463.06613.06613.6878
H51.08472.49781.75461.75463.06613.68783.0661
H62.78381.47673.68783.06613.06612.39292.3929
H72.78381.47673.06613.06613.68782.39292.3929
H82.78381.47673.06613.68783.06612.39292.3929

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 110.680 C1 Si2 H7 110.680
C1 Si2 H8 110.680 Si2 C1 H3 110.951
Si2 C1 H4 110.951 Si2 C1 H5 110.951
H3 C1 H4 107.952 H3 C1 H5 107.952
H4 C1 H5 107.952 H6 Si2 H7 108.236
H6 Si2 H8 108.236 H7 Si2 H8 108.236
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.960      
2 Si 0.863      
3 H 0.210      
4 H 0.210      
5 H 0.210      
6 H -0.178      
7 H -0.178      
8 H -0.178      


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 0.550 0.550
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.307 0.000 0.000
y 0.000 -22.307 0.000
z 0.000 0.000 -23.133
Traceless
 xyz
x 0.413 0.000 0.000
y 0.000 0.413 0.000
z 0.000 0.000 -0.826
Polar
3z2-r2-1.651
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 4.397 0.000 0.000
y 0.000 4.397 0.000
z 0.000 0.000 5.115


<r2> (average value of r2) Å2
<r2> 43.575
(<r2>)1/2 6.601