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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-1707.157307
Energy at 298.15K-1707.160789
HF Energy-1707.157307
Nuclear repulsion energy438.351841
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/6-31+G**
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 3186 2881 0.93      
2 A1 1442 1304 25.44      
3 A1 791 715 80.13      
4 A1 471 426 26.32      
5 A1 249 225 18.63      
6 A2 182 164 0.00      
7 E 3272 2959 3.11      
7 E 3272 2959 3.11      
8 E 1569 1419 4.56      
8 E 1569 1419 4.56      
9 E 900 814 88.89      
9 E 900 814 88.89      
10 E 610 552 189.31      
10 E 610 552 189.31      
11 E 235 212 6.26      
11 E 235 212 6.26      
12 E 167 151 0.75      
12 E 167 151 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 9913.6 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 8963.9 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/6-31+G**
ABC
0.05808 0.05808 0.04338

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.254
C2 0.000 0.000 2.109
Cl3 0.000 1.917 -0.464
Cl4 1.660 -0.958 -0.464
Cl5 -1.660 -0.958 -0.464
H6 0.000 -1.018 2.486
H7 0.881 0.509 2.486
H8 -0.881 0.509 2.486

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.85482.04712.04712.04712.45312.45312.4531
C21.85483.20893.20893.20891.08531.08531.0853
Cl32.04713.20893.32003.32004.16143.38613.3861
Cl42.04713.20893.32003.32003.38613.38614.1614
Cl52.04713.20893.32003.32003.38614.16143.3861
H62.45311.08534.16143.38613.38611.76261.7626
H72.45311.08533.38613.38614.16141.76261.7626
H82.45311.08533.38614.16143.38611.76261.7626

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.339 Si1 C2 H7 110.339
Si1 C2 H8 110.339 C2 Si1 Cl3 110.554
C2 Si1 Cl4 110.553 C2 Si1 Cl5 110.553
Cl3 Si1 Cl4 108.368 Cl3 Si1 Cl5 108.368
Cl4 Si1 Cl5 108.368 H6 C2 H7 108.589
H6 C2 H8 108.589 H7 C2 H8 108.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.630      
2 C -0.590      
3 Cl -0.186      
4 Cl -0.186      
5 Cl -0.186      
6 H 0.173      
7 H 0.173      
8 H 0.173      


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 2.403 2.403
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.052 0.000 0.000
y 0.000 -61.052 0.000
z 0.000 0.000 -55.729
Traceless
 xyz
x -2.661 0.000 0.000
y 0.000 -2.661 0.000
z 0.000 0.000 5.322
Polar
3z2-r210.645
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 9.185 0.000 0.000
y 0.000 9.185 0.000
z 0.000 0.000 8.367


<r2> (average value of r2) Å2
<r2> 284.650
(<r2>)1/2 16.872