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All results from a given calculation for FHF (Hydrogen difluoride)

using model chemistry: wB97X-D/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 2Π
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-200.151236
Energy at 298.15K 
HF Energy-200.151236
Nuclear repulsion energy28.520137
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 wB97X-D/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 663 634 0.00      
2 Σu 1804i 1725i 2518.31      
3 Πu 1908i 1825i 580.68      
3 Πu 1908i 1825i 580.68      

Unscaled Zero Point Vibrational Energy (zpe) -2478.3 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) -2370.5 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 wB97X-D/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 0.000
F2 0.000 0.000 1.090
F3 0.000 0.000 -1.090

Atom - Atom Distances (Å)
  H1 F2 F3
H11.08971.0897
F21.08972.1794
F31.08972.1794

picture of Hydrogen difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 H1 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability