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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1707.930905
Energy at 298.15K-1707.934133
HF Energy-1707.245423
Nuclear repulsion energy433.307559
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/aug-cc-pVDZ
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 3069 2943 0.07      
2 A1 1280 1228 19.18      
3 A1 765 734 63.07      
4 A1 441 423 18.38      
5 A1 225 216 11.62      
6 A2 198 190 0.00      
7 E 3180 3050 0.26      
7 E 3180 3050 0.26      
8 E 1438 1379 2.73      
8 E 1438 1379 2.73      
9 E 826 792 69.41      
9 E 826 792 69.41      
10 E 573 549 144.51      
10 E 573 549 144.51      
11 E 209 201 3.79      
11 E 209 201 3.79      
12 E 148 142 0.46      
12 E 148 142 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 9362.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8978.7 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/aug-cc-pVDZ
ABC
0.05682 0.05682 0.04232

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.266
C2 0.000 0.000 2.123
Cl3 0.000 1.941 -0.470
Cl4 1.681 -0.970 -0.470
Cl5 -1.681 -0.970 -0.470
H6 0.000 -1.036 2.495
H7 0.897 0.518 2.495
H8 -0.897 0.518 2.495

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.85652.07562.07562.07562.45812.45812.4581
C21.85653.23833.23833.23831.10101.10101.1010
Cl32.07563.23833.36153.36154.20143.40883.4088
Cl42.07563.23833.36153.36153.40883.40884.2014
Cl52.07563.23833.36153.36153.40884.20143.4088
H62.45811.10104.20143.40883.40881.79451.7945
H72.45811.10103.40883.40884.20141.79451.7945
H82.45811.10103.40884.20143.40881.79451.7945

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.781 Si1 C2 H7 109.781
Si1 C2 H8 109.781 C2 Si1 Cl3 110.765
C2 Si1 Cl4 110.765 C2 Si1 Cl5 110.765
Cl3 Si1 Cl4 108.147 Cl3 Si1 Cl5 108.147
Cl4 Si1 Cl5 108.147 H6 C2 H7 109.160
H6 C2 H8 109.160 H7 C2 H8 109.160
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability