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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-1708.195284
Energy at 298.15K-1708.198551
HF Energy-1707.320912
Nuclear repulsion energy438.822506
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-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 3074 2929 0.27      
2 A1 1294 1233 24.74      
3 A1 775 738 66.56      
4 A1 457 435 17.84      
5 A1 231 220 10.59      
6 A2 173 165 0.00      
7 E 3179 3029 0.08      
7 E 3179 3029 0.08      
8 E 1466 1397 3.09      
8 E 1466 1397 3.09      
9 E 823 784 74.94      
9 E 823 784 74.94      
10 E 590 562 141.03      
10 E 590 562 141.03      
11 E 215 205 3.56      
11 E 215 205 3.56      
12 E 153 146 0.42      
12 E 153 146 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 9426.1 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 8982.2 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/aug-cc-pVTZ
ABC
0.05823 0.05823 0.04348

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.259
C2 0.000 0.000 2.105
Cl3 0.000 1.915 -0.464
Cl4 1.658 -0.957 -0.464
Cl5 -1.658 -0.957 -0.464
H6 0.000 -1.025 2.474
H7 0.888 0.512 2.474
H8 -0.888 0.512 2.474

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.84532.04682.04682.04682.44012.44012.4401
C21.84533.20393.20393.20391.08941.08941.0894
Cl32.04683.20393.31603.31604.15613.37443.3744
Cl42.04683.20393.31603.31613.37443.37444.1561
Cl52.04683.20393.31603.31613.37444.15613.3744
H62.44011.08944.15613.37443.37441.77521.7752
H72.44011.08943.37443.37444.15611.77521.7752
H82.44011.08943.37444.15613.37441.77521.7752

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.810 Si1 C2 H7 109.810
Si1 C2 H8 109.810 C2 Si1 Cl3 110.708
C2 Si1 Cl4 110.708 C2 Si1 Cl5 110.708
Cl3 Si1 Cl4 108.207 Cl3 Si1 Cl5 108.207
Cl4 Si1 Cl5 108.207 H6 C2 H7 109.130
H6 C2 H8 109.130 H7 C2 H8 109.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability