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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-1708.072134
Energy at 298.15K-1708.075551
HF Energy-1707.103117
Nuclear repulsion energy436.829116
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 QCISD(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2267 2150        
2 A1 941 893        
3 A1 889 843        
4 A1 430 408        
5 A1 281 266        
6 A2 207 196        
7 E 2285 2168        
7 E 2285 2167        
8 E 955 906        
8 E 954 905        
9 E 775 735        
9 E 775 735        
10 E 620 588        
10 E 619 587        
11 E 269 255        
11 E 269 255        
12 E 159 151        
12 E 159 150        

Unscaled Zero Point Vibrational Energy (zpe) 7569.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7179.9 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 QCISD(T)/cc-pVTZ
ABC
0.05529 0.05444 0.05444

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.872
C2 0.000 0.000 -0.047
H3 0.000 -1.411 2.312
H4 1.222 0.706 2.312
H5 -1.222 0.706 2.312
Cl6 0.000 1.688 -0.644
Cl7 1.462 -0.844 -0.644
Cl8 -1.462 -0.844 -0.644

Atom - Atom Distances (Å)
  Si1 C2 H3 H4 H5 Cl6 Cl7 Cl8
Si11.91861.47861.47861.47863.02963.02973.0297
C21.91862.74932.74932.74931.79051.79051.7905
H31.47862.74932.44452.44454.28343.34683.3468
H41.47862.74932.44452.44453.34683.34684.2834
H51.47862.74932.44452.44453.34684.28343.3468
Cl63.02961.79054.28343.34683.34682.92352.9235
Cl73.02971.79053.34683.34684.28342.92352.9235
Cl83.02971.79053.34684.28343.34682.92352.9235

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 109.490 Si1 C2 Cl7 109.490
Si1 C2 Cl8 109.490 C2 Si1 H3 107.347
C2 Si1 H4 107.347 C2 Si1 H5 107.347
H3 Si1 H4 111.509 H3 Si1 H5 111.509
H4 Si1 H5 111.509 Cl6 C2 Cl7 109.453
Cl6 C2 Cl8 109.453 Cl7 C2 Cl8 109.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability