|
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 > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HBNH (Boranimine)
1Σ C*V
1910171554
InChI=1S/BH2N/c1-2/h1-2H INChIKey=LNLSXDSWJBUPHM-UHFFFAOYSA-N
MP3/TZVP
Point group is C∞v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.0000 |
0.0000 |
-0.6925 |
N2 |
0.0000 |
0.0000 |
0.5416 |
H3 |
0.0000 |
0.0000 |
-1.8597 |
H4 |
0.0000 |
0.0000 |
1.5308 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
B1 |
|
1.2341 |
1.1672 |
2.2233 |
N2 |
1.2341 |
| 2.4013 |
0.9891 |
H3 |
1.1672 |
2.4013 |
| 3.3905 |
H4 |
2.2233 |
0.9891 |
3.3905 |
|
Maximum atom distance is 3.3905Å
between atoms H3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
N2 |
H4 |
180.000 |
|
N2 |
B1 |
H3 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.