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

using model chemistry: LSDA/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-330.112695
Energy at 298.15K-330.118494
Nuclear repulsion energy62.654862
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/6-31+G**
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 2998 2953 2.73      
2 A 2172 2139 61.98      
3 A 1234 1216 29.00      
4 A 884 871 172.88      
5 A 703 692 8.24      
6 A 194 191 0.00      
7 E 3097 3051 1.72      
7 E 3097 3051 1.72      
8 E 2183 2150 130.27      
8 E 2183 2150 130.29      
9 E 1399 1378 9.42      
9 E 1399 1378 9.42      
10 E 911 897 17.85      
10 E 911 897 17.85      
11 E 854 841 70.53      
11 E 854 841 70.52      
12 E 492 484 5.91      
12 E 492 484 5.92      

Unscaled Zero Point Vibrational Energy (zpe) 13027.2 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 12831.8 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/6-31+G**
ABC
1.84504 0.36529 0.36529

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31+G**

Point Group is C3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.238
Si2 0.000 0.000 0.630
H3 -1.030 -0.000 -1.630
H4 0.515 0.892 -1.630
H5 0.515 -0.892 -1.630
H6 1.400 -0.000 1.164
H7 -0.700 1.213 1.164
H8 -0.700 -1.213 1.164

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.86791.10201.10201.10202.78032.78032.7803
Si21.86792.48362.48362.48361.49881.49881.4988
H31.10202.48361.78391.78393.70303.06363.0635
H41.10202.48361.78391.78393.06363.06353.7030
H51.10202.48361.78391.78393.06353.70303.0636
H62.78031.49883.70303.06363.06352.42562.4256
H72.78031.49883.06363.06353.70302.42562.4256
H82.78031.49883.06353.70303.06362.42562.4256

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 110.870 C1 Si2 H7 110.870
C1 Si2 H8 110.870 Si2 C1 H3 110.841
Si2 C1 H4 110.841 Si2 C1 H5 110.841
H3 C1 H4 108.067 H3 C1 H5 108.067
H4 C1 H5 108.067 H6 Si2 H7 108.036
H6 Si2 H8 108.036 H7 Si2 H8 108.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.786      
2 Si 0.302      
3 H 0.209      
4 H 0.209      
5 H 0.209      
6 H -0.048      
7 H -0.048      
8 H -0.048      


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 -0.864 0.864
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.116 0.000 0.000
y 0.000 -23.116 0.000
z 0.000 0.000 -23.373
Traceless
 xyz
x 0.128 0.000 0.000
y 0.000 0.128 0.000
z 0.000 0.000 -0.256
Polar
3z2-r2-0.513
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 5.539 0.000 0.000
y 0.000 5.538 0.000
z 0.000 0.000 6.552


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