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

using model chemistry: MP2=FULL/6-31+G**

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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-2691.741384
Energy at 298.15K-2691.739507
HF Energy-2691.500063
Nuclear repulsion energy137.261000
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 MP2=FULL/6-31+G**
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 429 403 57.70      

Unscaled Zero Point Vibrational Energy (zpe) 214.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 201.5 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 MP2=FULL/6-31+G**
B
0.15116

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.735
Cl2 0.000 0.000 -1.427

Atom - Atom Distances (Å)
  As1 Cl2
As12.1628
Cl22.1628

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