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

using model chemistry: MP3=FULL/3-21G*

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 MP3=FULL/3-21G*
 hartrees
Energy at 0K-2681.309637
Energy at 298.15K-2681.307761
HF Energy-2681.055525
Nuclear repulsion energy136.382298
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 MP3=FULL/3-21G*
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 432 432 48.17      

Unscaled Zero Point Vibrational Energy (zpe) 215.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 215.9 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 MP3=FULL/3-21G*
B
0.14923

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

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
As12.1767
Cl22.1767

picture of Arsenic monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability