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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-1707.904043
Energy at 298.15K-1707.907440
HF Energy-1707.253900
Nuclear repulsion energy440.528079
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 MP2/6-311G**
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 3086 2933 0.14      
2 A1 1330 1263 33.77      
3 A1 786 746 82.02      
4 A1 462 439 22.96      
5 A1 243 231 15.88      
6 A2 192 182 0.00      
7 E 3189 3030 0.29      
7 E 3189 3030 0.29      
8 E 1460 1388 4.45      
8 E 1460 1388 4.45      
9 E 836 794 93.13      
9 E 836 794 93.13      
10 E 600 570 165.97      
10 E 600 570 165.97      
11 E 225 214 5.55      
11 E 225 214 5.55      
12 E 162 154 0.17      
12 E 162 154 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 9521.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 9047.7 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 MP2/6-311G**
ABC
0.05875 0.05875 0.04371

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.249
C2 0.000 0.000 2.089
Cl3 0.000 1.910 -0.459
Cl4 1.654 -0.955 -0.459
Cl5 -1.654 -0.955 -0.459
H6 0.000 -1.026 2.466
H7 0.888 0.513 2.466
H8 -0.888 0.513 2.466

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.84002.03662.03662.03662.44302.44302.4430
C21.84003.18433.18433.18431.09281.09281.0928
Cl32.03663.18433.30743.30744.14413.36133.3613
Cl42.03663.18433.30743.30743.36133.36134.1441
Cl52.03663.18433.30743.30743.36134.14413.3613
H62.44301.09284.14413.36133.36131.77651.7765
H72.44301.09283.36133.36134.14411.77651.7765
H82.44301.09283.36134.14413.36131.77651.7765

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.192 Si1 C2 H7 110.192
Si1 C2 H8 110.192 C2 Si1 Cl3 110.349
C2 Si1 Cl4 110.349 C2 Si1 Cl5 110.349
Cl3 Si1 Cl4 108.579 Cl3 Si1 Cl5 108.579
Cl4 Si1 Cl5 108.579 H6 C2 H7 108.741
H6 C2 H8 108.741 H7 C2 H8 108.741
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability