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All results from a given calculation for AsF (Arsenic monofluoride)

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-2308.497204
Energy at 298.15K 
HF Energy-2308.481323
Nuclear repulsion energy90.680232
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
0.37029

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 0.371
F2 0.000 0.000 -1.362

Atom - Atom Distances (Å)
  As1 F2
As11.7332
F21.7332

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