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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-1708.272151
Energy at 298.15K-1708.275406
HF Energy-1707.318964
Nuclear repulsion energy437.468269
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 CCSD(T)/cc-pVTZ
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 3044 2967        
2 A1 1297 1265        
3 A1 765 746        
4 A1 452 441        
5 A1 233 227        
6 A2 169 165        
7 E 3137 3058        
7 E 3137 3058        
8 E 1456 1419        
8 E 1455 1419        
9 E 818 797        
9 E 817 796        
10 E 588 573        
10 E 588 573        
11 E 216 211        
11 E 216 211        
12 E 153 149        
12 E 153 149        

Unscaled Zero Point Vibrational Energy (zpe) 9347.3 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 9111.8 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 CCSD(T)/cc-pVTZ
ABC
0.05789 0.05789 0.04314

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.255
C2 0.000 0.000 2.108
Cl3 0.000 1.922 -0.464
Cl4 1.665 -0.961 -0.464
Cl5 -1.665 -0.961 -0.464
H6 0.000 -1.026 2.481
H7 0.888 0.513 2.481
H8 -0.888 0.513 2.481

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.85282.05212.05212.05212.45092.45092.4509
C21.85283.21053.21053.21051.09151.09151.0915
Cl32.05213.21053.32933.32934.16673.38333.3833
Cl42.05213.21053.32933.32933.38333.38334.1667
Cl52.05213.21053.32933.32933.38334.16673.3833
H62.45091.09154.16673.38333.38331.77661.7766
H72.45091.09153.38333.38334.16671.77661.7766
H82.45091.09153.38334.16673.38331.77661.7766

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.993 Si1 C2 H7 109.993
Si1 C2 H8 109.993 C2 Si1 Cl3 110.502
C2 Si1 Cl4 110.502 C2 Si1 Cl5 110.502
Cl3 Si1 Cl4 108.421 Cl3 Si1 Cl5 108.421
Cl4 Si1 Cl5 108.421 H6 C2 H7 108.945
H6 C2 H8 108.945 H7 C2 H8 108.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability