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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP4=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-1708.268042
Energy at 298.15K 
HF Energy-1707.253887
Nuclear repulsion energy439.342630
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=FULL/6-311G**
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

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 2.093
Cl3 0.000 1.915 -0.460
Cl4 1.659 -0.958 -0.460
Cl5 -1.659 -0.958 -0.460
H6 0.000 -1.028 2.472
H7 0.890 0.514 2.472
H8 -0.890 0.514 2.472

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.84442.04222.04222.04222.44892.44892.4489
C21.84443.19193.19193.19191.09561.09561.0956
Cl32.04223.19193.31703.31704.15433.36903.3690
Cl42.04223.19193.31703.31703.36903.36904.1543
Cl52.04223.19193.31703.31703.36904.15433.3690
H62.44891.09564.15433.36903.36901.78091.7809
H72.44891.09563.36903.36904.15431.78091.7809
H82.44891.09563.36904.15433.36901.78091.7809

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.191 Si1 C2 H7 110.191
Si1 C2 H8 110.191 C2 Si1 Cl3 110.318
C2 Si1 Cl4 110.318 C2 Si1 Cl5 110.318
Cl3 Si1 Cl4 108.611 Cl3 Si1 Cl5 108.611
Cl4 Si1 Cl5 108.611 H6 C2 H7 108.742
H6 C2 H8 108.742 H7 C2 H8 108.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability