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

using model chemistry: HF/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-12.658751
Energy at 298.15K-12.653435
Nuclear repulsion energy22.259575
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/CEP-31G
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 3196 2881 42.37      
2 A1 2221 2002 94.31      
3 A1 1460 1316 24.41      
4 A1 973 877 285.35      
5 A1 704 634 7.37      
6 A2 159 143 0.00      
7 E 3292 2967 42.51      
7 E 3292 2967 42.51      
8 E 2231 2011 260.97      
8 E 2231 2011 260.97      
9 E 1600 1442 8.90      
9 E 1600 1442 8.90      
10 E 1004 905 25.83      
10 E 1004 905 25.83      
11 E 986 889 123.33      
11 E 986 889 123.33      
12 E 561 505 26.47      
12 E 561 505 26.47      

Unscaled Zero Point Vibrational Energy (zpe) 14029.2 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 12645.9 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 HF/CEP-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.987
Si2 0.000 0.000 -0.925
H3 0.000 1.020 1.374
H4 -0.883 -0.510 1.374
H5 0.883 -0.510 1.374
H6 0.000 -1.405 -1.457
H7 -1.216 0.702 -1.457
H8 1.216 0.702 -1.457

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.91171.09061.09061.09062.81902.81902.8190
Si21.91172.51462.51462.51461.50211.50211.5021
H31.09062.51461.76601.76603.72723.09773.0977
H41.09062.51461.76601.76603.09773.09773.7272
H51.09062.51461.76601.76603.09773.72723.0977
H62.81901.50213.72723.09773.09772.43282.4328
H72.81901.50213.09773.09773.72722.43282.4328
H82.81901.50213.09773.72723.09772.43282.4328

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 110.764 C1 Si2 H7 110.764
C1 Si2 H8 110.764 Si2 C1 H3 110.780
Si2 C1 H4 110.780 Si2 C1 H5 110.780
H3 C1 H4 108.131 H3 C1 H5 108.131
H4 C1 H5 108.131 H6 Si2 H7 108.148
H6 Si2 H8 108.148 H7 Si2 H8 108.148
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.595      
2 Si 0.571      
3 H 0.151      
4 H 0.151      
5 H 0.151      
6 H -0.143      
7 H -0.143      
8 H -0.143      


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 0.628 0.628
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.272 0.000 0.000
y 0.000 -22.272 0.000
z 0.000 0.000 -23.301
Traceless
 xyz
x 0.514 0.000 0.000
y 0.000 0.514 0.000
z 0.000 0.000 -1.028
Polar
3z2-r2-2.056
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 4.276 0.000 0.000
y 0.000 4.276 0.000
z 0.000 0.000 4.912


<r2> (average value of r2) Å2
<r2> 42.512
(<r2>)1/2 6.520