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

using model chemistry: CCD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-175.185107
Energy at 298.15K 
HF Energy-174.761575
Nuclear repulsion energy33.581062
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/aug-cc-pVDZ
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' 3789 3654 39.23      
2 A' 1431 1380 58.48      
3 A' 981 946 3.01      

Unscaled Zero Point Vibrational Energy (zpe) 3100.2 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 2990.2 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/aug-cc-pVDZ
ABC
19.56089 0.90462 0.86464

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.707 0.000
H2 -0.907 0.850 0.000
F3 0.053 -0.723 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.97131.4303
H20.97131.8435
F31.43031.8435

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 98.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability