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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-24.632580
Energy at 298.15K-24.632569
HF Energy-24.442507
Nuclear repulsion energy3.982086
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 4089 3856 82.15      

Unscaled Zero Point Vibrational Energy (zpe) 2044.3 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1928.0 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
20.35553

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 0.093
H2 0.000 0.000 -0.837

Atom - Atom Distances (Å)
  F1 H2
F10.9302
H20.9302

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