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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-1707.818552
Energy at 298.15K-1707.822012
HF Energy-1707.248954
Nuclear repulsion energy440.535874
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 CID/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 3142 2919 0.03      
2 A1 1407 1307 39.91      
3 A1 797 740 81.48      
4 A1 469 436 25.30      
5 A1 249 231 17.47      
6 A2 181 168 0.00      
7 E 3231 3002 1.10      
7 E 3231 3002 1.10      
8 E 1527 1419 6.65      
8 E 1527 1419 6.65      
9 E 882 820 96.72      
9 E 882 820 96.73      
10 E 606 563 178.70      
10 E 606 563 178.70      
11 E 233 216 6.11      
11 E 233 216 6.11      
12 E 168 156 0.36      
12 E 168 156 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 9768.4 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 9075.8 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 CID/6-311G*
ABC
0.05869 0.05869 0.04381

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.254
C2 0.000 0.000 2.094
Cl3 0.000 1.907 -0.462
Cl4 1.652 -0.954 -0.462
Cl5 -1.652 -0.954 -0.462
H6 0.000 -1.018 2.477
H7 0.882 0.509 2.477
H8 -0.882 0.509 2.477

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.84032.03722.03722.03722.44502.44502.4450
C21.84033.18923.18923.18921.08761.08761.0876
Cl32.03723.18923.30363.30364.14653.37173.3717
Cl42.03723.18923.30363.30363.37173.37174.1465
Cl52.03723.18923.30363.30363.37174.14653.3717
H62.44501.08764.14653.37173.37171.76341.7634
H72.44501.08763.37173.37174.14651.76341.7634
H82.44501.08763.37174.14653.37171.76341.7634

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.597 Si1 C2 H7 110.597
Si1 C2 H8 110.597 C2 Si1 Cl3 110.567
C2 Si1 Cl4 110.567 C2 Si1 Cl5 110.567
Cl3 Si1 Cl4 108.354 Cl3 Si1 Cl5 108.354
Cl4 Si1 Cl5 108.354 H6 C2 H7 108.322
H6 C2 H8 108.322 H7 C2 H8 108.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability