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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-1707.881276
Energy at 298.15K-1707.884674
HF Energy-1707.248854
Nuclear repulsion energy440.314152
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 MP2/6-311G*
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 3085 2932 0.14      
2 A1 1361 1294 43.70      
3 A1 788 748 80.60      
4 A1 461 438 23.45      
5 A1 244 232 15.65      
6 A2 186 177 0.00      
7 E 3186 3028 0.17      
7 E 3186 3028 0.17      
8 E 1488 1414 7.15      
8 E 1488 1414 7.15      
9 E 861 818 96.97      
9 E 861 818 96.97      
10 E 599 569 168.87      
10 E 599 569 168.87      
11 E 227 216 5.25      
11 E 227 216 5.25      
12 E 164 156 0.27      
12 E 164 156 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 9587.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 9110.9 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 MP2/6-311G*
ABC
0.05866 0.05866 0.04373

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.253
C2 0.000 0.000 2.094
Cl3 0.000 1.911 -0.461
Cl4 1.655 -0.955 -0.461
Cl5 -1.655 -0.955 -0.461
H6 0.000 -1.024 2.473
H7 0.887 0.512 2.473
H8 -0.887 0.512 2.473

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.84122.03982.03982.03982.44502.44502.4450
C21.84123.19083.19083.19081.09221.09221.0922
Cl32.03983.19083.30943.30944.15033.36953.3695
Cl42.03983.19083.30943.30943.36953.36954.1503
Cl52.03983.19083.30943.30943.36954.15033.3695
H62.44501.09224.15033.36953.36951.77421.7742
H72.44501.09223.36953.36954.15031.77421.7742
H82.44501.09223.36954.15033.36951.77421.7742

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.299 Si1 C2 H7 110.299
Si1 C2 H8 110.299 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 108.631
H6 C2 H8 108.631 H7 C2 H8 108.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability