return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-175.182533
Energy at 298.15K 
HF Energy-174.760805
Nuclear repulsion energy33.272293
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/daug-cc-pVDZ
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' 3743 3743 41.95 54.56 0.17 0.29
2 A' 1387 1387 65.85 2.53 0.41 0.58
3 A' 937 937 1.39 7.34 0.16 0.28

Unscaled Zero Point Vibrational Energy (zpe) 3033.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3033.5 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 MP2/daug-cc-pVDZ
ABC
19.29877 0.88658 0.84764

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.054 0.716 0.000
H2 -0.913 0.842 0.000
F3 0.054 -0.730 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.97451.4461
H20.97451.8456
F31.44611.8456

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 97.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability