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All results from a given calculation for H2F2 (Hydrogen fluoride dimer)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1Ag
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-200.404094
Energy at 298.15K 
HF Energy-200.031909
Nuclear repulsion energy31.106377
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
18.09856 0.24608 0.24277

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.254 0.518 0.000
F2 0.034 -1.307 0.000
H3 -0.871 -1.478 0.000
F4 0.034 1.414 0.000

Atom - Atom Distances (Å)
  H1 F2 H3 F4
H11.83872.29200.9221
F21.83870.92142.7211
H32.29200.92143.0307
F40.92212.72113.0307

picture of Hydrogen fluoride dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 F2 H3 107.575 H1 F4 H3 31.172
F2 H1 F4 159.345 F2 H3 F4 61.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability