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All results from a given calculation for HSiCl (Chlorosilylene)

using model chemistry: PBE1PBE/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 PBE1PBE/daug-cc-pVDZ
 hartrees
Energy at 0K-750.012211
Energy at 298.15K 
HF Energy-750.012211
Nuclear repulsion energy67.661651
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 PBE1PBE/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' 2009 2009 274.41 227.54 0.34 0.51
2 A' 797 797 39.11 7.63 0.27 0.43
3 A' 508 508 101.58 18.03 0.27 0.42

Unscaled Zero Point Vibrational Energy (zpe) 1656.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1656.9 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 PBE1PBE/daug-cc-pVDZ
ABC
7.35738 0.23659 0.22922

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/daug-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 -0.995 0.000
H3 -1.490 1.234 0.000

Atom - Atom Distances (Å)
  Si1 Cl2 H3
Si12.11541.5425
Cl22.11542.7085
H31.54252.7085

picture of Chlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 94.235
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.096      
2 Cl -0.232      
3 H 0.136      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.280 1.207 0.000 1.239
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.626 -0.934 0.000
y -0.934 -26.624 0.000
z 0.000 0.000 -24.490
Traceless
 xyz
x -3.069 -0.934 0.000
y -0.934 -0.066 0.000
z 0.000 0.000 3.135
Polar
3z2-r26.269
x2-y2-2.002
xy-0.934
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.672 -0.137 0.000
y -0.137 8.674 0.000
z 0.000 0.000 5.738


<r2> (average value of r2) Å2
<r2> 54.821
(<r2>)1/2 7.404