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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2/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/cc-pVTZ
 hartrees
Energy at 0K-1708.173686
Energy at 298.15K-1708.176991
HF Energy-1707.319038
Nuclear repulsion energy438.932725
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/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 3080 2925 0.27      
2 A1 1294 1229 24.33      
3 A1 775 736 73.91      
4 A1 459 436 18.96      
5 A1 234 223 11.28      
6 A2 182 173 0.00      
7 E 3185 3024 0.18      
7 E 3185 3024 0.18      
8 E 1461 1388 2.82      
8 E 1461 1388 2.82      
9 E 818 777 81.23      
9 E 818 777 81.23      
10 E 595 565 142.51      
10 E 595 565 142.51      
11 E 218 207 3.67      
11 E 218 207 3.67      
12 E 155 147 0.43      
12 E 155 147 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 9444.2 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 8967.2 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/cc-pVTZ
ABC
0.05828 0.05828 0.04345

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.256
C2 0.000 0.000 2.102
Cl3 0.000 1.915 -0.463
Cl4 1.659 -0.958 -0.463
Cl5 -1.659 -0.958 -0.463
H6 0.000 -1.023 2.474
H7 0.886 0.512 2.474
H8 -0.886 0.512 2.474

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.84602.04552.04552.04552.44282.44282.4428
C21.84603.20073.20073.20071.08871.08871.0887
Cl32.04553.20073.31723.31724.15423.37333.3733
Cl42.04553.20073.31723.31723.37333.37334.1542
Cl52.04553.20073.31723.31723.37334.15423.3733
H62.44281.08874.15423.37333.37331.77201.7720
H72.44281.08873.37333.37334.15421.77201.7720
H82.44281.08873.37334.15423.37331.77201.7720

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.994 Si1 C2 H7 109.994
Si1 C2 H8 109.994 C2 Si1 Cl3 110.561
C2 Si1 Cl4 110.561 C2 Si1 Cl5 110.561
Cl3 Si1 Cl4 108.359 Cl3 Si1 Cl5 108.359
Cl4 Si1 Cl5 108.359 H6 C2 H7 108.944
H6 C2 H8 108.944 H7 C2 H8 108.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability