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All results from a given calculation for HSiCl (Chlorosilylene)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-745.686125
Energy at 298.15K 
HF Energy-745.458063
Nuclear repulsion energy69.071291
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 CCD/3-21G*
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' 2115 2023 236.78      
2 A' 853 816 73.50      
3 A' 551 527 112.59      

Unscaled Zero Point Vibrational Energy (zpe) 1759.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1682.7 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 CCD/3-21G*
ABC
7.60730 0.24680 0.23905

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.047 1.095 0.000
Cl2 0.047 -0.975 0.000
H3 -1.467 1.249 0.000

Atom - Atom Distances (Å)
  Si1 Cl2 H3
Si12.06941.5219
Cl22.06942.6900
H31.52192.6900

picture of Chlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 95.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability