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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1Ag
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-200.377124
Energy at 298.15K 
HF Energy-200.013454
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy31.993536
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 MP2/6-31G*
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.877 0.751 0.000
F2 0.002 -1.019 0.000
H3 -0.919 -0.985 0.000
F4 0.002 1.045 0.000

Atom - Atom Distances (Å)
  H1 F2 H3 F4
H11.97472.49780.9231
F21.97470.92192.0646
H32.49780.92192.2293
F40.92312.06462.2293

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 114.155 H1 F4 H3 95.816
F2 H1 F4 82.291 F2 H3 F4 67.737
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability