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

using model chemistry: CISD/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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-175.293284
Energy at 298.15K 
HF Energy-174.810712
Nuclear repulsion energy34.274865
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 CISD/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' 3915 3915 57.06      
2 A' 1484 1484 57.75      
3 A' 1070 1070 7.88      

Unscaled Zero Point Vibrational Energy (zpe) 3234.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3234.1 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 CISD/daug-cc-pVTZ
ABC
20.16464 0.94463 0.90236

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.691 0.000
H2 -0.894 0.843 0.000
F3 0.053 -0.708 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.95901.3987
H20.95901.8174
F31.39871.8174

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 99.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability