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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-1699.158159
Energy at 298.15K-1699.161124
HF Energy-1698.836581
Nuclear repulsion energy414.845011
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 MP4/3-21G
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 3035 2943        
2 A1 1401 1358        
3 A1 753 730        
4 A1 375 363        
5 A1 199 193        
6 A2 164 159        
7 E 3123 3029        
7 E 3123 3029        
8 E 1520 1474        
8 E 1520 1474        
9 E 923 895        
9 E 923 895        
10 E 506 491        
10 E 506 491        
11 E 197 191        
11 E 197 191        
12 E 142 137        
12 E 142 137        

Unscaled Zero Point Vibrational Energy (zpe) 9373.0 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 9089.9 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 MP4/3-21G
ABC
0.05221 0.05221 0.03821

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.279
C2 0.000 0.000 2.173
Cl3 0.000 2.043 -0.482
Cl4 1.770 -1.022 -0.482
Cl5 -1.770 -1.022 -0.482
H6 0.000 -1.035 2.544
H7 0.896 0.517 2.544
H8 -0.896 0.517 2.544

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.89372.18062.18062.18062.48982.48982.4898
C21.89373.35043.35043.35041.09911.09911.0991
Cl32.18063.35043.53903.53904.31643.50563.5056
Cl42.18063.35043.53903.53903.50563.50564.3164
Cl52.18063.35043.53903.53903.50564.31643.5056
H62.48981.09914.31643.50563.50561.79191.7919
H72.48981.09913.50563.50564.31641.79191.7919
H82.48981.09913.50564.31643.50561.79191.7919

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.730 Si1 C2 H7 109.730
Si1 C2 H8 109.730 C2 Si1 Cl3 110.441
C2 Si1 Cl4 110.441 C2 Si1 Cl5 110.441
Cl3 Si1 Cl4 108.485 Cl3 Si1 Cl5 108.485
Cl4 Si1 Cl5 108.485 H6 C2 H7 109.212
H6 C2 H8 109.212 H7 C2 H8 109.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability