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
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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 HBO (Boron hydride oxide)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
  1.30838  
Rotational Constants from 1989Kaw/End:116
Calculated rotational constants for HBO (Boron hydride oxide).

Point Group C∞v

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
rBH 1.166 1 2 1989Kaw/End:116
rBO 1.200 1 3 1989Kaw/End:116
picture of Boron hydride oxide

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-B 1
B=O 1

Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 1.1660
H2 0.0000 0.0000 0.0000
O3 0.0000 0.0000 2.3660

Atom - Atom Distances (Å)

  B1 H2 O3
B11.16601.2000
H21.16602.3660
O31.20002.3660

Calculated geometries for HBO (Boron hydride oxide).
References
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squib reference DOI
1989Kaw/End:116 Kawashima, Y.; Endo, Y.; Hirota, E. "Microwave Spectrum, Molecular Structure, and Force Filed of HBO." Journal of Molecular Spectroscopy. 133, 116-127 (1989) 10.1016/0022-2852(89)90247-6

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