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

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-174.051701
Energy at 298.15K 
HF Energy-173.797270
Nuclear repulsion energy32.155881
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 MP2=FULL/3-21G*
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' 3404 3227 1.45 69.26 0.37 0.54
2 A' 1316 1247 70.80 7.38 0.73 0.84
3 A' 1010 958 0.48 3.30 0.26 0.42

Unscaled Zero Point Vibrational Energy (zpe) 2864.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2715.8 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 MP2=FULL/3-21G*
ABC
18.10534 0.82674 0.79064

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 0.743 0.000
H2 -0.941 0.854 0.000
F3 0.055 -0.756 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O11.00271.4990
H21.00271.8930
F31.49901.8930

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 96.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability