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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-1699.117126
Energy at 298.15K-1699.120163
HF Energy-1698.837322
Nuclear repulsion energy416.321223
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 MP2/3-21G
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 3088 2947 1.30      
2 A1 1419 1354 18.27      
3 A1 766 731 64.20      
4 A1 383 366 22.87      
5 A1 203 194 24.31      
6 A2 173 165 0.00      
7 E 3180 3035 0.13      
7 E 3180 3035 0.13      
8 E 1540 1470 7.21      
8 E 1540 1470 7.21      
9 E 934 891 84.51      
9 E 934 891 84.51      
10 E 514 491 128.19      
10 E 514 491 128.19      
11 E 200 191 8.02      
11 E 200 191 8.02      
12 E 144 138 1.35      
12 E 144 138 1.35      

Unscaled Zero Point Vibrational Energy (zpe) 9528.4 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 9094.8 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 MP2/3-21G
ABC
0.05259 0.05259 0.03848

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.279
C2 0.000 0.000 2.165
Cl3 0.000 2.036 -0.480
Cl4 1.763 -1.018 -0.480
Cl5 -1.763 -1.018 -0.480
H6 0.000 -1.031 2.535
H7 0.893 0.515 2.535
H8 -0.893 0.515 2.535

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.88662.17292.17292.17292.48062.48062.4806
C21.88663.33843.33843.33841.09511.09511.0951
Cl32.17293.33843.52653.52654.30093.49313.4931
Cl42.17293.33843.52653.52653.49313.49314.3009
Cl52.17293.33843.52653.52653.49314.30093.4931
H62.48061.09514.30093.49313.49311.78531.7853
H72.48061.09513.49313.49314.30091.78531.7853
H82.48061.09513.49314.30093.49311.78531.7853

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.735 Si1 C2 H7 109.735
Si1 C2 H8 109.735 C2 Si1 Cl3 110.445
C2 Si1 Cl4 110.445 C2 Si1 Cl5 110.445
Cl3 Si1 Cl4 108.481 Cl3 Si1 Cl5 108.481
Cl4 Si1 Cl5 108.481 H6 C2 H7 109.206
H6 C2 H8 109.206 H7 C2 H8 109.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability