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

using model chemistry: ROMP2/6-311G**

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 ROMP2/6-311G**
 hartrees
Energy at 0K-2693.889249
Energy at 298.15K-2693.887363
HF Energy-2693.676505
Nuclear repulsion energy136.383892
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 ROMP2/6-311G**
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 418 418        

Unscaled Zero Point Vibrational Energy (zpe) 208.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 208.9 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 ROMP2/6-311G**
B
0.14924

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.740
Cl2 0.000 0.000 -1.437

Atom - Atom Distances (Å)
  As1 Cl2
As12.1766
Cl22.1766

picture of Arsenic monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.274      
2 Cl -0.274      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 72.638
(<r2>)1/2 8.523