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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CISD/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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-750.587663
Energy at 298.15K 
HF Energy-750.259299
Nuclear repulsion energy86.140291
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 CISD/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 2325 2325 58.83      
2 A1 983 983 283.51      
3 A1 559 559 74.95      
4 E 2333 2333 106.72      
4 E 2333 2333 106.72      
5 E 991 991 66.43      
5 E 991 991 66.43      
6 E 681 681 27.06      
6 E 681 681 27.06      

Unscaled Zero Point Vibrational Energy (zpe) 5938.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5938.4 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 CISD/daug-cc-pVTZ
ABC
2.86099 0.22001 0.22001

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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
Si12.06381.47081.47081.4708
Cl22.06382.88692.88692.8869
H31.47082.88692.41802.4180
H41.47082.88692.41802.4180
H51.47082.88692.41802.4180

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.353 Cl2 Si1 H4 108.353
Cl2 Si1 H5 108.353 H3 Si1 H4 110.566
H3 Si1 H5 110.566 H4 Si1 H5 110.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability