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

using model chemistry: CCD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-175.320122
Energy at 298.15K 
HF Energy-174.816391
Nuclear repulsion energy34.016446
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/Def2TZVPP
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' 3845 3845 44.74      
2 A' 1454 1454 58.69      
3 A' 1033 1033 3.15      

Unscaled Zero Point Vibrational Energy (zpe) 3166.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3166.1 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/Def2TZVPP
ABC
19.95918 0.92942 0.88806

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.697 0.000
H2 -0.899 0.845 0.000
F3 0.053 -0.713 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.96281.4105
H20.96281.8261
F31.41051.8261

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 98.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability