National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for DF (Hydrofluoric acid-d)

using model chemistry: CCD/6-311G**

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-100.269166
Energy at 298.15K 
Nuclear repulsion energy5.230473
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 CCD/6-311G**
Rotational Constants (cm-1) from geometry optimized at CCD/6-311G**
B
11.16530

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.091
H2 0.000 0.000 -0.819

Atom - Atom Distances (Å)

  F1 H2
F10.9105
H20.9105

picture of Hydrofluoric acid-d
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability