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

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-175.190326
Energy at 298.15K 
HF Energy-174.776239
Nuclear repulsion energy33.956696
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/6-311G*
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' 3805 3634 19.46      
2 A' 1485 1419 56.56      
3 A' 992 947 2.04      

Unscaled Zero Point Vibrational Energy (zpe) 3140.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2999.8 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/6-311G*
ABC
19.97903 0.92585 0.88485

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.698 0.000
H2 -0.899 0.855 0.000
F3 0.053 -0.715 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.96431.4126
H20.96431.8360
F31.41261.8360

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 99.413
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability