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

using model chemistry: CCSD/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/daug-cc-pVTZ
 hartrees
Energy at 0K-175.333232
Energy at 298.15K 
HF Energy-174.808966
Nuclear repulsion energy33.783879
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 CCSD/daug-cc-pVTZ
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' 3797 3797 42.79      
2 A' 1431 1431 56.76      
3 A' 991 991 5.13      

Unscaled Zero Point Vibrational Energy (zpe) 3109.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3109.3 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 CCSD/daug-cc-pVTZ
ABC
19.74072 0.91603 0.87541

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.703 0.000
H2 -0.903 0.845 0.000
F3 0.053 -0.719 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.96681.4213
H20.96681.8327
F31.42131.8327

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 98.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability