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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-1707.870956
Energy at 298.15K-1707.874196
HF Energy-1707.233342
Nuclear repulsion energy434.778615
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-pVDZ
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 3091 2944 0.01      
2 A1 1287 1226 19.13      
3 A1 769 733 82.54      
4 A1 451 430 20.64      
5 A1 230 219 13.77      
6 A2 169 161 0.00      
7 E 3206 3054 0.13      
7 E 3206 3054 0.13      
8 E 1445 1376 2.98      
8 E 1445 1376 2.98      
9 E 819 780 89.21      
9 E 819 780 89.21      
10 E 592 564 151.19      
10 E 592 564 151.19      
11 E 214 204 4.57      
11 E 214 204 4.57      
12 E 153 145 0.50      
12 E 153 145 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 9427.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8979.8 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-pVDZ
ABC
0.05723 0.05723 0.04256

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.258
C2 0.000 0.000 2.115
Cl3 0.000 1.935 -0.466
Cl4 1.676 -0.968 -0.466
Cl5 -1.676 -0.968 -0.466
H6 0.000 -1.036 2.490
H7 0.898 0.518 2.490
H8 -0.898 0.518 2.490

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.85682.06612.06612.06612.46092.46092.4609
C21.85683.22583.22583.22581.10221.10221.1022
Cl32.06613.22583.35163.35164.19143.39883.3988
Cl42.06613.22583.35163.35163.39883.39884.1914
Cl52.06613.22583.35163.35163.39884.19143.3988
H62.46091.10224.19143.39883.39881.79501.7950
H72.46091.10223.39883.39884.19141.79501.7950
H82.46091.10223.39884.19143.39881.79501.7950

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.901 Si1 C2 H7 109.901
Si1 C2 H8 109.901 C2 Si1 Cl3 110.518
C2 Si1 Cl4 110.518 C2 Si1 Cl5 110.518
Cl3 Si1 Cl4 108.405 Cl3 Si1 Cl5 108.405
Cl4 Si1 Cl5 108.405 H6 C2 H7 109.038
H6 C2 H8 109.038 H7 C2 H8 109.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability