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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CID/daug-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 CID/daug-cc-pVTZ
 hartrees
Energy at 0K-750.586926
Energy at 298.15K 
HF Energy-750.259297
Nuclear repulsion energy86.155893
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 CID/daug-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 2327 2327 58.92      
2 A1 984 984 284.62      
3 A1 560 560 75.63      
4 E 2336 2336 106.91      
4 E 2336 2336 106.91      
5 E 992 992 66.78      
5 E 992 992 66.78      
6 E 682 682 27.23      
6 E 682 682 27.23      

Unscaled Zero Point Vibrational Energy (zpe) 5944.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5944.9 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 CID/daug-cc-pVTZ
ABC
2.86169 0.22009 0.22009

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.991
Cl2 0.000 0.000 1.073
H3 0.000 1.396 -1.454
H4 1.209 -0.698 -1.454
H5 -1.209 -0.698 -1.454

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06351.47061.47061.4706
Cl22.06352.88632.88632.8863
H31.47062.88632.41772.4177
H41.47062.88632.41772.4177
H51.47062.88632.41772.4177

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.345 Cl2 Si1 H4 108.345
Cl2 Si1 H5 108.345 H3 Si1 H4 110.573
H3 Si1 H5 110.573 H4 Si1 H5 110.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability