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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: QCISD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-750.518412
Energy at 298.15K 
HF Energy-750.232109
Nuclear repulsion energy85.620411
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)/TZVP
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 2284 2200        
2 A1 966 930        
3 A1 549 528        
4 E 2298 2214        
4 E 2298 2214        
5 E 961 925        
5 E 961 925        
6 E 671 647        
6 E 671 647        

Unscaled Zero Point Vibrational Energy (zpe) 5829.8 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5615.3 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)/TZVP
ABC
2.83977 0.21716 0.21716

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.998
Cl2 0.000 0.000 1.080
H3 0.000 1.401 -1.462
H4 1.213 -0.701 -1.462
H5 -1.213 -0.701 -1.462

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.07781.47621.47621.4762
Cl22.07782.90292.90292.9029
H31.47622.90292.42702.4270
H41.47622.90292.42702.4270
H51.47622.90292.42702.4270

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.340 Cl2 Si1 H4 108.340
Cl2 Si1 H5 108.340 H3 Si1 H4 110.578
H3 Si1 H5 110.578 H4 Si1 H5 110.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability