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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-750.847744
Energy at 298.15K 
HF Energy-750.262314
Nuclear repulsion energy86.501569
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)=FULL/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 ?a 978 978        
2 ?a 977 977        
3 ?a 968 968        
4 A1 2276 2276        
4 A1 565 565        
5 E 2287 2287        
5 E 2287 2287        
6 E 673 673        
6 E 673 673        

Unscaled Zero Point Vibrational Energy (zpe) 5841.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5841.0 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)=FULL/cc-pV(T+d)Z
ABC
2.87567 0.22211 0.22211

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.985
Cl2 0.000 0.000 1.068
H3 0.000 1.392 -1.456
H4 1.206 -0.696 -1.456
H5 -1.206 -0.696 -1.456

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05251.47001.47001.4700
Cl22.05252.88242.88242.8824
H31.47002.88242.41182.4118
H41.47002.88242.41182.4118
H51.47002.88242.41182.4118

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.700 Cl2 Si1 H4 108.700
Cl2 Si1 H5 108.700 H3 Si1 H4 110.231
H3 Si1 H5 110.231 H4 Si1 H5 110.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability