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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-1707.284440
Energy at 298.15K-1707.287432
HF Energy-1707.001274
Nuclear repulsion energy413.945825
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/6-31G
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 3080 2926 0.14      
2 A1 1411 1341 15.50      
3 A1 742 705 58.90      
4 A1 385 366 21.35      
5 A1 201 191 22.40      
6 A2 178 169 0.00      
7 E 3187 3028 0.01      
7 E 3187 3028 0.01      
8 E 1513 1438 8.41      
8 E 1513 1438 8.41      
9 E 935 889 83.59      
9 E 935 889 83.59      
10 E 520 494 129.48      
10 E 520 494 129.48      
11 E 198 188 7.13      
11 E 198 188 7.13      
12 E 135 128 1.21      
12 E 135 128 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 9485.5 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 9012.2 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/6-31G
ABC
0.05196 0.05196 0.03808

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.285
C2 0.000 0.000 2.181
Cl3 0.000 2.047 -0.485
Cl4 1.772 -1.023 -0.485
Cl5 -1.772 -1.023 -0.485
H6 0.000 -1.033 2.551
H7 0.894 0.516 2.551
H8 -0.894 0.516 2.551

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.89612.18652.18652.18652.49092.49092.4909
C21.89613.36053.36053.36051.09711.09711.0971
Cl32.18653.36053.54493.54494.32433.51573.5157
Cl42.18653.36053.54493.54493.51573.51574.3243
Cl52.18653.36053.54493.54493.51574.32433.5157
H62.49091.09714.32433.51573.51571.78841.7884
H72.49091.09713.51573.51574.32431.78841.7884
H82.49091.09713.51574.32433.51571.78841.7884

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.755 Si1 C2 H7 109.755
Si1 C2 H8 109.755 C2 Si1 Cl3 110.602
C2 Si1 Cl4 110.602 C2 Si1 Cl5 110.602
Cl3 Si1 Cl4 108.318 Cl3 Si1 Cl5 108.318
Cl4 Si1 Cl5 108.318 H6 C2 H7 109.186
H6 C2 H8 109.186 H7 C2 H8 109.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability