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

using model chemistry: CCD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/3-21G
 hartrees
Energy at 0K-174.053772
Energy at 298.15K 
HF Energy-173.797176
Nuclear repulsion energy32.116109
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 CCD/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3400 3306 1.26      
2 A' 1330 1293 68.93      
3 A' 998 970 0.74      

Unscaled Zero Point Vibrational Energy (zpe) 2863.9 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 2784.5 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 CCD/3-21G
ABC
18.20111 0.82398 0.78829

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 0.744 0.000
H2 -0.939 0.866 0.000
F3 0.055 -0.757 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O11.00211.5006
H21.00211.9037
F31.50061.9037

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 97.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability