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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: BLYP/6-31G**

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/6-31G**
 hartrees
Energy at 0K-1710.057878
Energy at 298.15K-1710.060947
HF Energy-1710.057878
Nuclear repulsion energy430.733174
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/6-31G**
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 2985 2962 0.00      
2 A1 1282 1272 11.71      
3 A1 719 713 70.97      
4 A1 415 412 21.19      
5 A1 223 222 11.68      
6 A2 164 162 0.00      
7 E 3071 3048 1.53      
7 E 3071 3048 1.53      
8 E 1431 1420 2.28      
8 E 1431 1420 2.28      
9 E 823 817 82.86      
9 E 823 817 82.86      
10 E 546 542 147.76      
10 E 546 542 147.75      
11 E 212 210 2.36      
11 E 212 210 2.36      
12 E 149 147 0.75      
12 E 149 147 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 9125.8 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 9055.5 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 BLYP/6-31G**
ABC
0.05615 0.05615 0.04172

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.259
C2 0.000 0.000 2.133
Cl3 0.000 1.955 -0.470
Cl4 1.693 -0.977 -0.470
Cl5 -1.693 -0.977 -0.470
H6 0.000 -1.034 2.511
H7 0.895 0.517 2.511
H8 -0.895 0.517 2.511

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.87392.08622.08622.08622.47762.47762.4776
C21.87393.25503.25503.25501.10051.10051.1005
Cl32.08623.25503.38583.38584.22063.42823.4282
Cl42.08623.25503.38583.38583.42823.42824.2206
Cl52.08623.25503.38583.38583.42824.22063.4282
H62.47761.10054.22063.42823.42821.79021.7902
H72.47761.10053.42823.42824.22061.79021.7902
H82.47761.10053.42824.22063.42821.79021.7902

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.079 Si1 C2 H7 110.079
Si1 C2 H8 110.079 C2 Si1 Cl3 110.446
C2 Si1 Cl4 110.446 C2 Si1 Cl5 110.446
Cl3 Si1 Cl4 108.479 Cl3 Si1 Cl5 108.479
Cl4 Si1 Cl5 108.479 H6 C2 H7 108.856
H6 C2 H8 108.856 H7 C2 H8 108.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.546      
2 C -0.458      
3 Cl -0.176      
4 Cl -0.176      
5 Cl -0.176      
6 H 0.147      
7 H 0.147      
8 H 0.147      


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 2.442 2.442
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -59.591 0.000 0.000
y 0.000 -59.591 0.000
z 0.000 0.000 -54.049
Traceless
 xyz
x -2.771 0.000 0.000
y 0.000 -2.771 0.000
z 0.000 0.000 5.542
Polar
3z2-r211.084
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 9.529 0.000 0.000
y 0.000 9.529 0.000
z 0.000 0.000 8.326


<r2> (average value of r2) Å2
<r2> 292.556
(<r2>)1/2 17.104