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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: LSDA/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 LSDA/6-311G**
 hartrees
Energy at 0K-1705.754779
Energy at 298.15K-1705.757962
HF Energy-1705.754779
Nuclear repulsion energy440.592642
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/6-311G**
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 2984 2947 3.25      
2 A1 1236 1220 51.51      
3 A1 770 760 72.51      
4 A1 445 440 22.37      
5 A1 228 225 12.40      
6 A2 173 171 0.00      
7 E 3082 3045 0.85      
7 E 3082 3045 0.85      
8 E 1368 1351 7.68      
8 E 1368 1351 7.68      
9 E 793 783 100.26      
9 E 793 783 100.30      
10 E 575 568 142.68      
10 E 575 568 142.76      
11 E 212 209 3.23      
11 E 212 209 3.24      
12 E 152 150 0.43      
12 E 152 150 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 9100.1 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 8988.2 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/6-311G**
ABC
0.05878 0.05878 0.04379

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

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 2.087
Cl3 0.000 1.908 -0.461
Cl4 1.652 -0.954 -0.461
Cl5 -1.652 -0.954 -0.461
H6 0.000 -1.034 2.464
H7 0.895 0.517 2.464
H8 -0.895 0.517 2.464

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.82772.03902.03902.03902.43562.43562.4356
C21.82773.18293.18293.18291.10041.10041.1004
Cl32.03903.18293.30403.30404.14843.36083.3608
Cl42.03903.18293.30403.30403.36083.36084.1484
Cl52.03903.18293.30403.30403.36084.14843.3608
H62.43561.10044.14843.36083.36081.79011.7901
H72.43561.10043.36083.36084.14841.79011.7901
H82.43561.10043.36084.14843.36081.79011.7901

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.074 Si1 C2 H7 110.074
Si1 C2 H8 110.074 C2 Si1 Cl3 110.685
C2 Si1 Cl4 110.685 C2 Si1 Cl5 110.685
Cl3 Si1 Cl4 108.230 Cl3 Si1 Cl5 108.230
Cl4 Si1 Cl5 108.231 H6 C2 H7 108.862
H6 C2 H8 108.862 H7 C2 H8 108.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.706      
2 C -0.686      
3 Cl -0.211      
4 Cl -0.211      
5 Cl -0.211      
6 H 0.204      
7 H 0.204      
8 H 0.204      


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 2.452 2.452
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -60.474 0.000 0.000
y 0.000 -60.474 0.000
z 0.000 0.000 -55.088
Traceless
 xyz
x -2.693 0.000 0.000
y 0.000 -2.693 0.000
z 0.000 0.000 5.386
Polar
3z2-r210.772
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 10.106 0.000 0.000
y 0.000 10.105 0.000
z 0.000 0.000 9.032


<r2> (average value of r2) Å2
<r2> 281.569
(<r2>)1/2 16.780