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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-1708.352486
Energy at 298.15K-1708.355838
HF Energy-1707.318910
Nuclear repulsion energy440.412209
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/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 3098 2942 0.37      
2 A1 1300 1234 26.97      
3 A1 784 744 73.82      
4 A1 464 441 18.61      
5 A1 236 224 11.25      
6 A2 196 186 0.00      
7 E 3187 3025 0.11      
7 E 3187 3025 0.11      
8 E 1472 1398 3.01      
8 E 1472 1398 3.01      
9 E 821 779 83.69      
9 E 821 779 83.69      
10 E 603 572 140.27      
10 E 603 572 140.27      
11 E 219 208 3.77      
11 E 219 208 3.77      
12 E 156 148 0.39      
12 E 156 148 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 9494.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9014.3 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/cc-pVTZ
ABC
0.05868 0.05868 0.04372

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 2.093
Cl3 0.000 1.909 -0.461
Cl4 1.653 -0.955 -0.461
Cl5 -1.653 -0.955 -0.461
H6 0.000 -1.020 2.462
H7 0.884 0.510 2.462
H8 -0.884 0.510 2.462

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.83792.03912.03912.03912.43162.43162.4316
C21.83793.18853.18853.18851.08511.08511.0851
Cl32.03913.18853.30703.30704.13843.35893.3589
Cl42.03913.18853.30703.30703.35893.35894.1384
Cl52.03913.18853.30703.30703.35894.13843.3589
H62.43161.08514.13843.35893.35891.76721.7672
H72.43161.08513.35893.35894.13841.76721.7672
H82.43161.08513.35894.13843.35891.76721.7672

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.901 Si1 C2 H7 109.901
Si1 C2 H8 109.901 C2 Si1 Cl3 110.551
C2 Si1 Cl4 110.551 C2 Si1 Cl5 110.551
Cl3 Si1 Cl4 108.370 Cl3 Si1 Cl5 108.370
Cl4 Si1 Cl5 108.370 H6 C2 H7 109.038
H6 C2 H8 109.038 H7 C2 H8 109.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability