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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-1707.270240
Energy at 298.15K-1707.273230
HF Energy-1707.001257
Nuclear repulsion energy413.921381
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 MP2/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3079 2946 0.12      
2 A1 1411 1350 15.25      
3 A1 741 709 58.77      
4 A1 385 369 21.35      
5 A1 201 192 22.39      
6 A2 177 169 0.00      
7 E 3186 3048 0.01      
7 E 3186 3048 0.01      
8 E 1513 1448 8.46      
8 E 1513 1448 8.46      
9 E 935 895 83.44      
9 E 935 895 83.44      
10 E 519 497 129.42      
10 E 519 497 129.42      
11 E 198 190 7.10      
11 E 198 190 7.10      
12 E 135 129 1.21      
12 E 135 129 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 9483.1 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 9073.4 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 MP2/6-31G
ABC
0.05195 0.05195 0.03809

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.285
C2 0.000 0.000 2.181
Cl3 0.000 2.047 -0.485
Cl4 1.772 -1.023 -0.485
Cl5 -1.772 -1.023 -0.485
H6 0.000 -1.033 2.552
H7 0.894 0.516 2.552
H8 -0.894 0.516 2.552

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.89682.18652.18652.18652.49182.49182.4918
C21.89683.36123.36123.36121.09721.09721.0972
Cl32.18653.36123.54473.54474.32523.51673.5167
Cl42.18653.36123.54473.54473.51673.51674.3252
Cl52.18653.36123.54473.54473.51674.32523.5167
H62.49181.09724.32523.51673.51671.78851.7885
H72.49181.09723.51673.51674.32521.78851.7885
H82.49181.09723.51674.32523.51671.78851.7885

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.764 Si1 C2 H7 109.764
Si1 C2 H8 109.764 C2 Si1 Cl3 110.608
C2 Si1 Cl4 110.608 C2 Si1 Cl5 110.608
Cl3 Si1 Cl4 108.310 Cl3 Si1 Cl5 108.310
Cl4 Si1 Cl5 108.310 H6 C2 H7 109.177
H6 C2 H8 109.177 H7 C2 H8 109.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability