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

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-175.359857
Energy at 298.15K 
HF Energy-174.804089
Nuclear repulsion energy33.536454
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 QCISD(T)=FULL/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' 3794 3631        
2 A' 1399 1338        
3 A' 928 888        

Unscaled Zero Point Vibrational Energy (zpe) 3060.4 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 2928.5 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 QCISD(T)=FULL/cc-pVTZ
ABC
19.65883 0.90046 0.86103

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.710 0.000
H2 -0.904 0.839 0.000
F3 0.053 -0.724 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.96621.4346
H20.96621.8334
F31.43461.8334

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 97.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability