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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-174.039025
Energy at 298.15K 
HF Energy-173.798482
Nuclear repulsion energy32.382126
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 CID/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' 3488 3250 4.27      
2 A' 1360 1267 65.61      
3 A' 1044 973 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2946.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2744.5 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 CID/3-21G
ABC
18.45841 0.83828 0.80187

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 0.737 0.000
H2 -0.933 0.865 0.000
F3 0.055 -0.751 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.99621.4873
H20.99621.8935
F31.48731.8935

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 97.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability