return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.036026
Nuclear repulsion energy21.526359
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 AM1
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' 3477 3315 52.78      
2 A' 1612 1537 19.24      
3 A' 1185 1130 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 3136.9 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2991.0 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 AM1
ABC
20.52719 0.98007 0.93541

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.067 0.667 0.000
H2 -0.876 0.900 0.000
F3 0.067 -0.700 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.97131.3667
H20.97131.8570
F31.36671.8570

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 103.888
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability