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

using model chemistry: CCSD(T)=FULL/CEP-31G

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 CCSD(T)=FULL/CEP-31G
 hartrees
Energy at 0K-24.533594
Energy at 298.15K-24.533583
HF Energy-24.422542
Nuclear repulsion energy3.897720
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 CCSD(T)=FULL/CEP-31G
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 3855 3855        

Unscaled Zero Point Vibrational Energy (zpe) 1927.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1927.6 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 CCSD(T)=FULL/CEP-31G
B
19.47896

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.095
H2 0.000 0.000 -0.856

Atom - Atom Distances (Å)
  F1 H2
F10.9509
H20.9509

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