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All results from a given calculation for HF (Hydrogen fluoride)

using model chemistry: CCD/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCD/CEP-121G
 hartrees
Energy at 0K-24.547897
Energy at 298.15K-24.547885
HF Energy-24.423950
Nuclear repulsion energy3.923930
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 CCD/CEP-121G
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 3847 3628 27.28      

Unscaled Zero Point Vibrational Energy (zpe) 1923.6 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1814.2 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 CCD/CEP-121G
B
19.76531

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.094
H2 0.000 0.000 -0.850

Atom - Atom Distances (Å)
  F1 H2
F10.9440
H20.9440

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