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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: BLYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-1710.177305
Energy at 298.15K-1710.180388
HF Energy-1710.177305
Nuclear repulsion energy431.498367
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/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 A1 2971 2963 0.27      
2 A1 1298 1295 19.81      
3 A1 721 720 72.08      
4 A1 411 410 23.71      
5 A1 224 223 11.82      
6 A2 169 168 0.00      
7 E 3046 3038 2.26      
7 E 3046 3038 2.26      
8 E 1438 1434 4.90      
8 E 1438 1434 4.90      
9 E 834 832 77.72      
9 E 834 832 77.73      
10 E 533 531 163.53      
10 E 533 531 163.55      
11 E 213 213 3.09      
11 E 213 213 3.09      
12 E 151 151 0.53      
12 E 151 151 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 9110.2 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 9087.4 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/6-311G*
ABC
0.05634 0.05634 0.04192

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.262
C2 0.000 0.000 2.131
Cl3 0.000 1.950 -0.470
Cl4 1.689 -0.975 -0.470
Cl5 -1.689 -0.975 -0.470
H6 0.000 -1.030 2.513
H7 0.892 0.515 2.513
H8 -0.892 0.515 2.513

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.86892.08292.08292.08292.47612.47612.4761
C21.86893.25073.25073.25071.09891.09891.0989
Cl32.08293.25073.37773.37774.21713.42893.4289
Cl42.08293.25073.37773.37773.42893.42894.2171
Cl52.08293.25073.37773.37773.42894.21713.4289
H62.47611.09894.21713.42893.42891.78411.7841
H72.47611.09893.42893.42894.21711.78411.7841
H82.47611.09893.42894.21713.42891.78411.7841

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.389 Si1 C2 H7 110.389
Si1 C2 H8 110.389 C2 Si1 Cl3 110.574
C2 Si1 Cl4 110.574 C2 Si1 Cl5 110.574
Cl3 Si1 Cl4 108.347 Cl3 Si1 Cl5 108.347
Cl4 Si1 Cl5 108.347 H6 C2 H7 108.538
H6 C2 H8 108.538 H7 C2 H8 108.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.912      
2 C -0.887      
3 Cl -0.254      
4 Cl -0.254      
5 Cl -0.254      
6 H 0.246      
7 H 0.246      
8 H 0.246      


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 2.487 2.487
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.398 0.000 0.000
y 0.000 -61.398 0.000
z 0.000 0.000 -55.790
Traceless
 xyz
x -2.804 0.000 0.000
y 0.000 -2.804 0.000
z 0.000 0.000 5.608
Polar
3z2-r211.216
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 10.314 0.000 0.000
y 0.000 10.313 0.000
z 0.000 0.000 9.125


<r2> (average value of r2) Å2
<r2> 292.736
(<r2>)1/2 17.110