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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-1707.817212
Energy at 298.15K-1707.820591
HF Energy-1707.155445
Nuclear repulsion energy439.429870
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 MP2=FULL/6-31G**
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 3139 2933 0.46      
2 A1 1366 1276 25.93      
3 A1 781 730 81.86      
4 A1 464 433 21.06      
5 A1 241 225 15.37      
6 A2 187 175 0.00      
7 E 3250 3037 0.54      
7 E 3250 3037 0.54      
8 E 1505 1407 3.19      
8 E 1505 1407 3.19      
9 E 861 805 97.26      
9 E 861 805 97.26      
10 E 609 570 160.28      
10 E 609 570 160.28      
11 E 225 210 4.94      
11 E 225 210 4.94      
12 E 159 148 0.58      
12 E 159 148 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 9698.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9062.2 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 MP2=FULL/6-31G**
ABC
0.05842 0.05842 0.04349

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.249
C2 0.000 0.000 2.097
Cl3 0.000 1.914 -0.461
Cl4 1.658 -0.957 -0.461
Cl5 -1.658 -0.957 -0.461
H6 0.000 -1.021 2.473
H7 0.884 0.510 2.473
H8 -0.884 0.510 2.473

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.84812.04162.04162.04162.44702.44702.4470
C21.84813.19473.19473.19471.08761.08761.0876
Cl32.04163.19473.31583.31584.14973.37023.3702
Cl42.04163.19473.31583.31583.37023.37024.1497
Cl52.04163.19473.31583.31583.37024.14973.3702
H62.44701.08764.14973.37023.37021.76771.7677
H72.44701.08763.37023.37024.14971.76771.7677
H82.44701.08763.37024.14973.37021.76771.7677

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.219 Si1 C2 H7 110.219
Si1 C2 H8 110.219 C2 Si1 Cl3 110.336
C2 Si1 Cl4 110.336 C2 Si1 Cl5 110.336
Cl3 Si1 Cl4 108.593 Cl3 Si1 Cl5 108.593
Cl4 Si1 Cl5 108.593 H6 C2 H7 108.713
H6 C2 H8 108.713 H7 C2 H8 108.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability