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All results from a given calculation for AsCl (Arsenic monochloride)

using model chemistry: wB97X-D/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-2696.088408
Energy at 298.15K-2696.086525
HF Energy-2696.088408
Nuclear repulsion energy137.062298
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 wB97X-D/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 421 403 58.59      

Unscaled Zero Point Vibrational Energy (zpe) 210.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 201.3 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 wB97X-D/6-311G**
B
0.15072

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.736
Cl2 0.000 0.000 -1.430

Atom - Atom Distances (Å)
  As1 Cl2
As12.1659
Cl22.1659

picture of Arsenic monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.184      
2 Cl -0.184      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.657 1.657
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.730 0.000 0.000
y 0.000 -30.730 0.000
z 0.000 0.000 -30.066
Traceless
 xyz
x -0.332 0.000 0.000
y 0.000 -0.332 0.000
z 0.000 0.000 0.664
Polar
3z2-r21.329
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.121 0.000 0.000
y 0.000 3.121 0.000
z 0.000 0.000 7.601


<r2> (average value of r2) Å2
<r2> 71.691
(<r2>)1/2 8.467