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

using model chemistry: CID/6-31G(2df,p)

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 CID/6-31G(2df,p)
 hartrees
Energy at 0K-100.251561
Energy at 298.15K-100.251550
HF Energy-100.015615
Nuclear repulsion energy5.237208
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 CID/6-31G(2df,p)
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 4289 4289 85.89      

Unscaled Zero Point Vibrational Energy (zpe) 2144.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2144.7 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 CID/6-31G(2df,p)
B
21.29962

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.091
H2 0.000 0.000 -0.818

Atom - Atom Distances (Å)
  F1 H2
F10.9094
H20.9094

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