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All results from a given calculation for AsH (Arsenic monohydride)

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-2210.791068
Energy at 298.15K 
HF Energy-2210.786460
Nuclear repulsion energy11.831175
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
7.78108

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 0.043
H2 0.000 0.000 -1.433

Atom - Atom Distances (Å)
  As1 H2
As11.4760
H21.4760

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