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: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries

Listing of experimental geometry data for BH3NH3 (borane ammonia)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
  17899.44000  
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
rBH 1.206 1 3 2008Dem/Lie:4477
rNH 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
B11.64531.20581.20581.20582.21742.21742.2174
N21.64532.27772.27772.27771.01011.01011.0101
H31.20582.27772.01732.01733.13382.55442.5544
H41.20582.27772.01732.01732.55442.55443.1338
H51.20582.27772.01732.01732.55443.13382.5544
H62.21741.01013.13382.55442.55441.63371.6337
H72.21741.01012.55442.55443.13381.63371.6337
H82.21741.01012.55443.13382.55441.63371.6337

Calculated geometries for BH3NH3 (borane ammonia).
References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext