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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
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
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
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
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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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