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All results from a given calculation for SiH3CCl3 ((trichloromethyl)silane)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-1698.983993
Energy at 298.15K-1698.987083
HF Energy-1698.636701
Nuclear repulsion energy415.909217
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 MP4/3-21G
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 2187 2121        
2 A1 907 880        
3 A1 848 822        
4 A1 363 352        
5 A1 257 250        
6 A2 193 187        
7 E 2209 2143        
7 E 2209 2143        
8 E 926 898        
8 E 926 898        
9 E 704 683        
9 E 704 683        
10 E 584 566        
10 E 584 566        
11 E 243 236        
11 E 243 236        
12 E 162 157        
12 E 162 157        

Unscaled Zero Point Vibrational Energy (zpe) 7206.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 6988.8 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 MP4/3-21G
ABC
0.04959 0.04950 0.04950

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.949
C2 0.000 0.000 -0.003
H3 0.000 -1.435 2.382
H4 1.243 0.717 2.382
H5 -1.243 0.717 2.382
Cl6 0.000 1.784 -0.675
Cl7 1.545 -0.892 -0.675
Cl8 -1.545 -0.892 -0.675

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.95161.49881.49881.49883.17213.17213.1721
C21.95162.78322.78322.78321.90581.90581.9058
H31.49882.78322.48512.48514.43843.46743.4674
H41.49882.78322.48512.48513.46743.46744.4384
H51.49882.78322.48512.48513.46744.43843.4674
Cl63.17211.90584.43843.46743.46743.08923.0892
Cl73.17211.90583.46743.46744.43843.08923.0892
Cl83.17211.90583.46744.43843.46743.08923.0892

picture of (trichloromethyl)silane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 Cl6 110.634 Si1 C2 Cl7 110.634
Si1 C2 Cl8 110.634 C2 Si1 H3 106.805
C2 Si1 H4 106.805 C2 Si1 H5 106.805
H3 Si1 H4 112.001 H3 Si1 H5 112.001
H4 Si1 H5 112.001 Cl6 C2 Cl7 108.283
Cl6 C2 Cl8 108.283 Cl7 C2 Cl8 108.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability