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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/STO-3G
 hartrees
Energy at 0K-172.863906
Energy at 298.15K 
HF Energy-172.840479
Nuclear repulsion energy33.713136
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 B2PLYP=FULLultrafine/STO-3G
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' 3648 3648 49.29 35.62 0.32 0.48
2 A' 1505 1505 18.83 7.86 0.71 0.83
3 A' 1334 1334 0.51 4.42 0.31 0.47

Unscaled Zero Point Vibrational Energy (zpe) 3243.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3243.1 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 B2PLYP=FULLultrafine/STO-3G
ABC
17.26164 0.93303 0.88519

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.057 0.694 0.000
H2 -0.967 0.862 0.000
F3 0.057 -0.712 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O11.03801.4060
H21.03801.8780
F31.40601.8780

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 99.316
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability