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

using model chemistry: MP2/Def2TZVPP

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 MP2/Def2TZVPP
 hartrees
Energy at 0K-199.901688
Energy at 298.15K-199.903118
HF Energy-199.362687
Nuclear repulsion energy27.862052
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 MP2/Def2TZVPP
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 659 627 0.00      
2 Σu 4421 4206 44742.36      
3 Πu 1222 1163 64.78      
3 Πu 996 948 120.97      

Unscaled Zero Point Vibrational Energy (zpe) 3648.6 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3471.7 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 MP2/Def2TZVPP
B
0.35939

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

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 1.111
F3 0.000 0.000 -1.111

Atom - Atom Distances (Å)
  H1 F2 F3
H11.11111.1111
F21.11112.2222
F31.11112.2222

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