National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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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II.A.3. (XII.A.1.)

Listing of experimental geometry data for H2F2 (Hydrogen fluoride dimer)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for H2F2 (Hydrogen fluoride dimer).

Point Group Cs

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rFF 2.780 2 4 1998Kuc r0 value
aHFF 117 3 2 4 1998Kuc
aHFF 10 1 4 2 1998Kuc
picture of Hydrogen fluoride dimer

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-F 2
H..F 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)

 

Calculated geometries for H2F2 (Hydrogen fluoride dimer).
References
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squib reference DOI
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

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