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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-1708.273283
Energy at 298.15K-1708.276532
HF Energy-1707.318961
Nuclear repulsion energy437.433589
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 MP4/cc-pVTZ
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 3045 2951        
2 A1 1293 1253        
3 A1 764 741        
4 A1 452 438        
5 A1 233 226        
6 A2 169 164        
7 E 3141 3044        
7 E 3141 3044        
8 E 1455 1410        
8 E 1454 1409        
9 E 816 791        
9 E 815 790        
10 E 588 570        
10 E 588 570        
11 E 216 209        
11 E 216 209        
12 E 153 148        
12 E 152 148        

Unscaled Zero Point Vibrational Energy (zpe) 9344.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 9056.3 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 MP4/cc-pVTZ
ABC
0.05789 0.05789 0.04313

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.255
C2 0.000 0.000 2.108
Cl3 0.000 1.922 -0.464
Cl4 1.665 -0.961 -0.464
Cl5 -1.665 -0.961 -0.464
H6 0.000 -1.026 2.481
H7 0.888 0.513 2.481
H8 -0.888 0.513 2.481

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.85282.05232.05232.05232.45112.45112.4511
C21.85283.21063.21063.21061.09151.09151.0915
Cl32.05233.21063.32973.32974.16683.38343.3834
Cl42.05233.21063.32973.32973.38343.38344.1668
Cl52.05233.21063.32973.32973.38344.16683.3834
H62.45111.09154.16683.38343.38341.77651.7765
H72.45111.09153.38343.38344.16681.77651.7765
H82.45111.09153.38344.16683.38341.77651.7765

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.000 Si1 C2 H7 110.000
Si1 C2 H8 110.000 C2 Si1 Cl3 110.495
C2 Si1 Cl4 110.495 C2 Si1 Cl5 110.495
Cl3 Si1 Cl4 108.428 Cl3 Si1 Cl5 108.428
Cl4 Si1 Cl5 108.428 H6 C2 H7 108.937
H6 C2 H8 108.937 H7 C2 H8 108.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability