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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: M06-2X/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 M06-2X/6-311G*
 hartrees
Energy at 0K-1710.132531
Energy at 298.15K-1710.135765
HF Energy-1710.132531
Nuclear repulsion energy439.244469
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 M06-2X/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3061 3061 0.39      
2 A1 1329 1329 38.63      
3 A1 773 773 79.39      
4 A1 451 451 25.64      
5 A1 233 233 15.58      
6 A2 161 161 0.00      
7 E 3151 3151 0.00      
7 E 3151 3151 0.00      
8 E 1468 1468 6.85      
8 E 1467 1467 6.75      
9 E 838 838 96.62      
9 E 837 837 96.81      
10 E 577 577 173.11      
10 E 577 577 172.91      
11 E 217 217 5.36      
11 E 217 217 5.38      
12 E 157 157 0.45      
12 E 156 156 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 9409.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9409.5 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 M06-2X/6-311G*
ABC
0.05834 0.05834 0.04360

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.260
C2 0.000 0.000 2.102
Cl3 0.000 1.912 -0.465
Cl4 1.656 -0.956 -0.465
Cl5 -1.656 -0.956 -0.465
H6 0.000 -1.023 2.482
H7 0.886 0.512 2.482
H8 -0.886 0.512 2.482

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.84182.04462.04462.04462.44592.44592.4459
C21.84183.20043.20043.20041.09161.09161.0916
Cl32.04463.20043.31133.31134.15893.38033.3803
Cl42.04463.20043.31133.31133.38033.38034.1589
Cl52.04463.20043.31133.31133.38034.15893.3803
H62.44591.09164.15893.38033.38031.77261.7726
H72.44591.09163.38033.38034.15891.77261.7726
H82.44591.09163.38034.15893.38031.77261.7726

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.356 Si1 C2 H7 110.356
Si1 C2 H8 110.356 C2 Si1 Cl3 110.763
C2 Si1 Cl4 110.763 C2 Si1 Cl5 110.763
Cl3 Si1 Cl4 108.149 Cl3 Si1 Cl5 108.149
Cl4 Si1 Cl5 108.149 H6 C2 H7 108.572
H6 C2 H8 108.572 H7 C2 H8 108.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.948      
2 C -1.018      
3 Cl -0.254      
4 Cl -0.254      
5 Cl -0.254      
6 H 0.278      
7 H 0.278      
8 H 0.278      


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 2.476 2.476
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.128 0.000 0.000
y 0.000 -61.128 0.000
z 0.000 0.000 -55.680
Traceless
 xyz
x -2.724 0.000 0.000
y 0.000 -2.724 0.000
z 0.000 0.000 5.449
Polar
3z2-r210.897
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 9.574 0.000 0.000
y 0.000 9.583 0.002
z 0.000 0.002 8.503


<r2> (average value of r2) Å2
<r2> 283.538
(<r2>)1/2 16.839