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

using model chemistry: ROMP2/6-31+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 ROMP2/6-31+G**
 hartrees
Energy at 0K-2331.694301
Energy at 298.15K-2331.692533
HF Energy-2331.439050
Nuclear repulsion energy88.839989
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 ROMP2/6-31+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 698 698        

Unscaled Zero Point Vibrational Energy (zpe) 348.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 348.7 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 ROMP2/6-31+G**
B
0.35544

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.379
F2 0.000 0.000 -1.390

Atom - Atom Distances (Å)
  As1 F2
As11.7690
F21.7690

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