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

using model chemistry: LSDA/TZVP

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 LSDA/TZVP
 hartrees
Energy at 0K-2692.343751
Energy at 298.15K-2692.341872
HF Energy-2692.343751
Nuclear repulsion energy138.040302
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 LSDA/TZVP
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 425 420 41.84      

Unscaled Zero Point Vibrational Energy (zpe) 212.4 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 210.0 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 LSDA/TZVP
B
0.15288

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.731
Cl2 0.000 0.000 -1.419

Atom - Atom Distances (Å)
  As1 Cl2
As12.1506
Cl22.1506

picture of Arsenic monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.148      
2 Cl -0.148      


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 1.155 1.155
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.620 0.000 0.000
y 0.000 -30.620 0.000
z 0.000 0.000 -29.328
Traceless
 xyz
x -0.646 0.000 0.000
y 0.000 -0.646 0.000
z 0.000 0.000 1.292
Polar
3z2-r22.583
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 2.976 0.000 0.000
y 0.000 2.976 0.000
z 0.000 0.000 7.569


<r2> (average value of r2) Å2
<r2> 70.749
(<r2>)1/2 8.411