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

using model chemistry: B2PLYP=FULL/STO-3G

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 B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-2665.284351
Energy at 298.15K 
HF Energy-2665.277932
Nuclear repulsion energy135.289953
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 B2PLYP=FULL/STO-3G
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/STO-3G
B
0.14685

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.746
Cl2 0.000 0.000 -1.448

Atom - Atom Distances (Å)
  As1 Cl2
As12.1943
Cl22.1943

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