National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for BH3NH3 (borane ammonia)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from 2008Dem/Lie:4477
Calculated rotational constants for BH3NH3 (borane ammonia).

Point Group C3v

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
rBN 1.645 1 2 2008Dem/Lie:4477
rHB 1.206 1 3 2008Dem/Lie:4477
rHN 1.010 2 6 2008Dem/Lie:4477
aHBN 105 2 1 3 2008Dem/Lie:4477
aHNB 110.97 1 2 6 2008Dem/Lie:4477
picture of borane ammonia

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
B-N 1
H-B 3
H-N 3

Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 -0.9223
N2 0.0000 0.0000 0.7230
H3 0.0000 -1.1647 -1.2344
H4 -1.0087 0.5824 -1.2344
H5 1.0087 0.5824 -1.2344
H6 0.0000 0.9432 1.0845
H7 -0.8168 -0.4716 1.0845
H8 0.8168 -0.4716 1.0845

Atom - Atom Distances (Å)

  B1 N2 H3 H4 H5 H6 H7 H8

Calculated geometries for BH3NH3 (borane ammonia).
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squib reference DOI
2008Dem/Lie:4477 J Demaison, J Lievin, AG Csazar, C Gutle "Equilibrium Structure and Torsional Barrier of BH3NH3" J. Phys. Chem. A 2008, 112, 4477-4482 10.1021/jp710630j

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