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

using model chemistry: LSDA/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 LSDA/6-311G*
 hartrees
Energy at 0K-330.139474
Energy at 298.15K-330.145293
Nuclear repulsion energy62.762428
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 LSDA/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 A 2982 2933 1.90      
2 A 2163 2128 54.27      
3 A 1255 1235 30.77      
4 A 886 871 178.45      
5 A 710 698 7.37      
6 A 194 191 0.00      
7 E 3070 3020 2.50      
7 E 3070 3020 2.50      
8 E 2171 2136 108.37      
8 E 2171 2136 108.39      
9 E 1415 1392 9.93      
9 E 1415 1392 9.93      
10 E 913 898 17.12      
10 E 913 898 17.12      
11 E 862 848 82.00      
11 E 862 848 82.00      
12 E 496 488 6.76      
12 E 496 488 6.76      

Unscaled Zero Point Vibrational Energy (zpe) 13022.0 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 12809.8 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 LSDA/6-311G*
ABC
1.85142 0.36673 0.36673

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G*

Point Group is C3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.233
Si2 0.000 0.000 0.629
H3 -1.026 -0.000 -1.632
H4 0.513 0.888 -1.632
H5 0.513 -0.888 -1.632
H6 1.400 -0.000 1.162
H7 -0.700 1.212 1.162
H8 -0.700 -1.212 1.162

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.86231.10061.10061.10062.77412.77412.7741
Si21.86232.48282.48282.48281.49771.49771.4977
H31.10062.48281.77691.77683.69983.06283.0628
H41.10062.48281.77691.77683.06283.06283.6998
H51.10062.48281.77681.77683.06283.69983.0628
H62.77411.49773.69983.06283.06282.42432.4243
H72.77411.49773.06283.06283.69982.42432.4243
H82.77411.49773.06283.69983.06282.42432.4243

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 110.840 C1 Si2 H7 110.840
C1 Si2 H8 110.840 Si2 C1 H3 111.236
Si2 C1 H4 111.236 Si2 C1 H5 111.236
H3 C1 H4 107.650 H3 C1 H5 107.650
H4 C1 H5 107.650 H6 Si2 H7 108.069
H6 Si2 H8 108.069 H7 Si2 H8 108.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.037      
2 Si 0.320      
3 H 0.270      
4 H 0.270      
5 H 0.270      
6 H -0.031      
7 H -0.031      
8 H -0.031      


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 -0.861 0.861
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.159 0.000 0.000
y 0.000 -23.159 0.000
z 0.000 0.000 -23.338
Traceless
 xyz
x 0.090 0.000 0.000
y 0.000 0.090 0.000
z 0.000 0.000 -0.179
Polar
3z2-r2-0.358
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 5.555 0.000 0.000
y 0.000 5.555 0.000
z 0.000 0.000 6.154


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000