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All results from a given calculation for HOF (Hypofluorous acid)

using model chemistry: CCSD/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/cc-pVQZ
 hartrees
Energy at 0K-175.370216
Energy at 298.15K 
HF Energy-174.820194
Nuclear repulsion energy33.939689
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/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD/cc-pVQZ
ABC
19.90032 0.92470 0.88364

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.699 0.000
H2 -0.900 0.841 0.000
F3 0.053 -0.715 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.96301.4146
H20.96301.8248
F31.41461.8248

picture of Hypofluorous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 O1 F3 98.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability