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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2=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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-1708.171381
Energy at 298.15K-1708.174781
HF Energy-1707.248822
Nuclear repulsion energy440.682272
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/6-311G*
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 3089 2926 0.16      
2 A1 1363 1291 44.61      
3 A1 790 748 80.48      
4 A1 463 438 23.25      
5 A1 244 231 15.54      
6 A2 183 174 0.00      
7 E 3190 3021 0.14      
7 E 3190 3021 0.14      
8 E 1488 1410 7.28      
8 E 1488 1410 7.28      
9 E 861 816 97.90      
9 E 861 816 97.90      
10 E 601 569 167.89      
10 E 601 569 167.89      
11 E 227 215 5.22      
11 E 227 215 5.22      
12 E 164 156 0.28      
12 E 164 156 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 9596.9 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 9089.2 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/6-311G*
ABC
0.05876 0.05876 0.04380

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.252
C2 0.000 0.000 2.090
Cl3 0.000 1.908 -0.460
Cl4 1.652 -0.954 -0.460
Cl5 -1.652 -0.954 -0.460
H6 0.000 -1.023 2.473
H7 0.886 0.511 2.473
H8 -0.886 0.511 2.473

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.83852.03622.03622.03622.44522.44522.4452
C21.83853.18513.18513.18511.09171.09171.0917
Cl32.03623.18513.30413.30414.14603.36723.3672
Cl42.03623.18513.30413.30413.36723.36724.1460
Cl52.03623.18513.30413.30413.36724.14603.3672
H62.44521.09174.14603.36723.36721.77101.7710
H72.44521.09173.36723.36724.14601.77101.7710
H82.44521.09173.36724.14603.36721.77101.7710

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.513 Si1 C2 H7 110.513
Si1 C2 H8 110.513 C2 Si1 Cl3 110.470
C2 Si1 Cl4 110.470 C2 Si1 Cl5 110.470
Cl3 Si1 Cl4 108.454 Cl3 Si1 Cl5 108.454
Cl4 Si1 Cl5 108.454 H6 C2 H7 108.410
H6 C2 H8 108.410 H7 C2 H8 108.409
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability