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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CCD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/cc-pV(T+d)Z
 hartrees
Energy at 0K-750.618733
Energy at 298.15K 
HF Energy-750.262322
Nuclear repulsion energy86.261434
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 CCD/cc-pV(T+d)Z
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 2285 2175 55.38      
2 A1 977 930 280.56      
3 A1 560 533 73.76      
4 E 2293 2183 107.59      
4 E 2293 2183 107.59      
5 E 981 934 67.41      
5 E 981 934 67.41      
6 E 678 646 28.31      
6 E 678 646 28.31      

Unscaled Zero Point Vibrational Energy (zpe) 5862.8 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 5582.6 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 CCD/cc-pV(T+d)Z
ABC
2.86049 0.22082 0.22082

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.988
Cl2 0.000 0.000 1.071
H3 0.000 1.396 -1.457
H4 1.209 -0.698 -1.457
H5 -1.209 -0.698 -1.457

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05901.47271.47271.4727
Cl22.05902.88772.88772.8877
H31.47272.88772.41822.4182
H41.47272.88772.41822.4182
H51.47272.88772.41822.4182

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.560 Cl2 Si1 H4 108.560
Cl2 Si1 H5 108.560 H3 Si1 H4 110.367
H3 Si1 H5 110.367 H4 Si1 H5 110.367
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability