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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-1708.272535
Energy at 298.15K-1708.275786
HF Energy-1707.318958
Nuclear repulsion energy437.399281
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 QCISD(T)/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 3043 2887        
2 A1 1297 1230        
3 A1 764 725        
4 A1 452 428        
5 A1 233 221        
6 A2 169 160        
7 E 3136 2975        
7 E 3136 2975        
8 E 1455 1381        
8 E 1455 1380        
9 E 817 775        
9 E 817 775        
10 E 587 557        
10 E 587 557        
11 E 216 205        
11 E 216 205        
12 E 153 145        
12 E 153 145        

Unscaled Zero Point Vibrational Energy (zpe) 9343.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8863.3 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 QCISD(T)/cc-pVTZ
ABC
0.05788 0.05788 0.04312

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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
Si11.85312.05252.05252.05252.45122.45122.4512
C21.85313.21103.21103.21101.09151.09151.0915
Cl32.05253.21103.32993.32994.16723.38373.3837
Cl42.05253.21103.32993.32993.38373.38374.1672
Cl52.05253.21103.32993.32993.38374.16723.3837
H62.45121.09154.16723.38373.38371.77671.7767
H72.45121.09153.38373.38374.16721.77671.7767
H82.45121.09153.38374.16723.38371.77671.7767

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.992 Si1 C2 H7 109.992
Si1 C2 H8 109.992 C2 Si1 Cl3 110.500
C2 Si1 Cl4 110.500 C2 Si1 Cl5 110.500
Cl3 Si1 Cl4 108.423 Cl3 Si1 Cl5 108.423
Cl4 Si1 Cl5 108.423 H6 C2 H7 108.945
H6 C2 H8 108.945 H7 C2 H8 108.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability