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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1688.789252
Energy at 298.15K-1688.792375
HF Energy-1688.683168
Nuclear repulsion energy429.876397
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/STO-3G
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 3380 3004 4.10      
2 A1 1545 1373 0.00      
3 A1 861 765 47.29      
4 A1 485 431 15.85      
5 A1 235 209 36.64      
6 A2 123 109 0.00      
7 E 3560 3164 2.48      
7 E 3560 3164 2.48      
8 E 1705 1515 1.50      
8 E 1705 1515 1.50      
9 E 1011 899 74.19      
9 E 1011 899 74.19      
10 E 670 596 89.27      
10 E 670 596 89.27      
11 E 225 200 12.21      
11 E 225 200 12.21      
12 E 162 144 2.35      
12 E 162 144 2.35      

Unscaled Zero Point Vibrational Energy (zpe) 10646.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 9463.9 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/STO-3G
ABC
0.05592 0.05592 0.04159

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

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 2.136
Cl3 0.000 1.958 -0.472
Cl4 1.695 -0.979 -0.472
Cl5 -1.695 -0.979 -0.472
H6 0.000 -1.032 2.519
H7 0.894 0.516 2.519
H8 -0.894 0.516 2.519

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.87092.09222.09222.09222.47862.47862.4786
C21.87093.26183.26183.26181.10101.10101.1010
Cl32.09223.26183.39093.39094.22963.43883.4388
Cl42.09223.26183.39093.39093.43883.43884.2296
Cl52.09223.26183.39093.39093.43884.22963.4388
H62.47861.10104.22963.43883.43881.78831.7883
H72.47861.10103.43883.43884.22961.78831.7883
H82.47861.10103.43884.22963.43881.78831.7883

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 110.324 Si1 C2 H7 110.324
Si1 C2 H8 110.324 C2 Si1 Cl3 110.654
C2 Si1 Cl4 110.654 C2 Si1 Cl5 110.654
Cl3 Si1 Cl4 108.263 Cl3 Si1 Cl5 108.263
Cl4 Si1 Cl5 108.263 H6 C2 H7 108.605
H6 C2 H8 108.605 H7 C2 H8 108.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability