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All results from a given calculation for HSiCl (Chlorosilylene)

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-749.258333
Energy at 298.15K 
HF Energy-749.011430
Nuclear repulsion energy67.629910
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/cc-pVDZ
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' 2051 1968 270.66      
2 A' 826 793 52.51      
3 A' 520 499 104.56      

Unscaled Zero Point Vibrational Energy (zpe) 1698.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1629.4 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 QCISD/cc-pVDZ
ABC
7.49147 0.23599 0.22878

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.048 1.120 0.000
Cl2 0.048 -0.997 0.000
H3 -1.478 1.262 0.000

Atom - Atom Distances (Å)
  Si1 Cl2 H3
Si12.11701.5318
Cl22.11702.7254
H31.53182.7254

picture of Chlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 95.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability