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

using model chemistry: B2PLYP=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 B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-2324.100423
Energy at 298.15K-2324.098676
HF Energy-2324.027850
Nuclear repulsion energy89.648327
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/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 747 747 39.43      

Unscaled Zero Point Vibrational Energy (zpe) 373.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 373.6 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 B2PLYP=FULL/3-21G*
B
0.36191

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.376
F2 0.000 0.000 -1.377

Atom - Atom Distances (Å)
  As1 F2
As11.7531
F21.7531

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