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

using model chemistry: LSDA/6-31G*

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/6-31G*
 hartrees
Energy at 0K-2690.185725
Energy at 298.15K-2690.183841
HF Energy-2690.185725
Nuclear repulsion energy137.813342
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/6-31G*
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 425 417 41.03      

Unscaled Zero Point Vibrational Energy (zpe) 212.6 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 208.6 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/6-31G*
B
0.15238

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.732
Cl2 0.000 0.000 -1.422

Atom - Atom Distances (Å)
  As1 Cl2
As12.1541
Cl22.1541

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/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.080      
2 Cl -0.080      


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 1.078 1.078
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.395 0.000 0.000
y 0.000 -30.395 0.000
z 0.000 0.000 -29.092
Traceless
 xyz
x -0.651 0.000 0.000
y 0.000 -0.651 0.000
z 0.000 0.000 1.303
Polar
3z2-r22.605
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 3.264 0.000 0.000
y 0.000 3.264 0.000
z 0.000 0.000 7.438


<r2> (average value of r2) Å2
<r2> 70.777
(<r2>)1/2 8.413