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All results from a given calculation for HSiCl (Chlorosilylene)

using model chemistry: B2PLYP/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-750.066604
Energy at 298.15K 
HF Energy-749.968323
Nuclear repulsion energy68.239863
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 B2PLYP/aug-cc-pVTZ
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' 2045 1965 288.59 220.89 0.35 0.52
2 A' 816 784 48.01 6.71 0.21 0.34
3 A' 510 490 103.71 18.53 0.28 0.44

Unscaled Zero Point Vibrational Energy (zpe) 1685.1 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 1619.4 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 B2PLYP/aug-cc-pVTZ
ABC
7.56891 0.24042 0.23302

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.047 1.110 0.000
Cl2 0.047 -0.987 0.000
H3 -1.470 1.240 0.000

Atom - Atom Distances (Å)
  Si1 Cl2 H3
Si12.09781.5226
Cl22.09782.6946
H31.52262.6946

picture of Chlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 94.864
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.404      
2 Cl -0.268      
3 H -0.137      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.258 1.148 0.000 1.176
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.738 -0.941 -0.006
y -0.941 -26.962 -0.019
z -0.006 -0.019 -24.556
Traceless
 xyz
x -2.979 -0.941 -0.006
y -0.941 -0.315 -0.019
z -0.006 -0.019 3.294
Polar
3z2-r26.589
x2-y2-1.776
xy-0.941
xz-0.006
yz-0.019


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.533 -0.116 0.003
y -0.116 8.614 0.003
z 0.003 0.003 5.735


<r2> (average value of r2) Å2
<r2> 54.312
(<r2>)1/2 7.370