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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for BH2NH2 (Boranamine)
1A1 C2V
1910171554
InChI=1S/BH4N/c1-2/h1-2H2 INChIKey=KKAXNAVSOBXHTE-UHFFFAOYSA-N
B3LYPultrafine/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-0.7850 |
|
-0.7850 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
0.6166 |
|
0.6166 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.0442 |
-1.3688 |
|
-1.3688 |
1.0442 |
0.0000 |
H4 |
0.0000 |
-1.0442 |
-1.3688 |
|
-1.3688 |
-1.0442 |
0.0000 |
H5 |
0.0000 |
0.8522 |
1.1734 |
|
1.1734 |
0.8522 |
0.0000 |
H6 |
0.0000 |
-0.8522 |
1.1734 |
|
1.1734 |
-0.8522 |
0.0000 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
B1 |
|
1.4016 |
1.1963 |
1.1963 |
2.1358 |
2.1358 |
N2 |
1.4016 |
| 2.2432 |
2.2432 |
1.0180 |
1.0180 |
H3 |
1.1963 |
2.2432 |
| 2.0884 |
2.5495 |
3.1716 |
H4 |
1.1963 |
2.2432 |
2.0884 |
| 3.1716 |
2.5495 |
H5 |
2.1358 |
1.0180 |
2.5495 |
3.1716 |
| 1.7043 |
H6 |
2.1358 |
1.0180 |
3.1716 |
2.5495 |
1.7043 |
|
Maximum atom distance is 3.1716Å
between atoms H3 and H6.
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 |
H5 |
123.164 |
|
B1 |
N2 |
H6 |
123.164 |
N2 |
B1 |
H3 |
119.207 |
|
N2 |
B1 |
H4 |
119.207 |
H3 |
B1 |
H4 |
121.586 |
|
H5 |
N2 |
H6 |
113.671 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.