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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-1699.901580
Energy at 298.15K-1699.905050
HF Energy-1699.285855
Nuclear repulsion energy441.254875
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/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 3064 2905 0.37      
2 A1 1413 1340 34.46      
3 A1 792 751 84.12      
4 A1 473 449 20.78      
5 A1 244 231 16.36      
6 A2 187 178 0.00      
7 E 3150 2986 1.13      
7 E 3150 2986 1.13      
8 E 1545 1465 4.96      
8 E 1545 1465 4.96      
9 E 898 852 101.89      
9 E 898 852 101.89      
10 E 623 591 158.52      
10 E 623 591 158.52      
11 E 228 216 5.06      
11 E 228 216 5.06      
12 E 167 158 0.75      
12 E 167 158 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 9697.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 9193.2 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/3-21G*
ABC
0.05887 0.05887 0.04399

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.245
C2 0.000 0.000 2.098
Cl3 0.000 1.903 -0.460
Cl4 1.648 -0.952 -0.460
Cl5 -1.648 -0.952 -0.460
H6 0.000 -1.029 2.479
H7 0.891 0.515 2.479
H8 -0.891 0.515 2.479

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.85362.02942.02942.02942.45982.45982.4598
C21.85363.18843.18843.18841.09731.09731.0973
Cl32.02943.18843.29643.29644.15143.37023.3702
Cl42.02943.18843.29643.29643.37023.37024.1514
Cl52.02943.18843.29643.29643.37024.15143.3702
H62.45981.09734.15143.37023.37021.78261.7826
H72.45981.09733.37023.37024.15141.78261.7826
H82.45981.09733.37024.15143.37021.78261.7826

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.294 Si1 C2 H7 110.294
Si1 C2 H8 110.294 C2 Si1 Cl3 110.314
C2 Si1 Cl4 110.314 C2 Si1 Cl5 110.314
Cl3 Si1 Cl4 108.615 Cl3 Si1 Cl5 108.615
Cl4 Si1 Cl5 108.615 H6 C2 H7 108.636
H6 C2 H8 108.636 H7 C2 H8 108.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability