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All results from a given calculation for HSiCl (Chlorosilylene)

using model chemistry: HF/daug-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 HF/daug-cc-pVDZ
 hartrees
Energy at 0K-749.016255
Energy at 298.15K 
HF Energy-749.016255
Nuclear repulsion energy67.494983
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 HF/daug-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' 2137 1949 313.55 229.68 0.34 0.51
2 A' 863 787 56.93 6.63 0.15 0.26
3 A' 506 462 137.77 15.06 0.30 0.46

Unscaled Zero Point Vibrational Energy (zpe) 1752.9 cm-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 1598.7 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 HF/daug-cc-pVDZ
ABC
7.61464 0.23460 0.22759

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.047 1.124 0.000
Cl2 0.047 -1.000 0.000
H3 -1.466 1.264 0.000

Atom - Atom Distances (Å)
  Si1 Cl2 H3
Si12.12331.5194
Cl22.12332.7230
H31.51942.7230

picture of Chlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 95.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.510      
2 Cl -0.461      
3 H -0.048      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.443 1.535 0.000 1.597
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.111 -1.312 0.000
y -1.312 -27.486 0.000
z 0.000 0.000 -24.491
Traceless
 xyz
x -3.122 -1.312 0.000
y -1.312 -0.686 0.000
z 0.000 0.000 3.808
Polar
3z2-r27.616
x2-y2-1.624
xy-1.312
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.325 -0.160 0.000
y -0.160 8.156 0.000
z 0.000 0.000 5.740


<r2> (average value of r2) Å2
<r2> 55.362
(<r2>)1/2 7.441